dalcochinin-8'-O-beta-D-glucoside
PubChem CID
86290152
Structure
Molecular Formula
Synonyms
- dalcochinin-8'-O-beta-D-glucoside
- Dalcochinin O-glucoside
- CHEBI:83849
- Q27157278
- 2-[(2R,6R,6aR,12aS)-6-hydroxy-8,9-dimethoxy-1,2,6,6a,12,12a-hexahydrochromeno[3,4-b]furo[2,3-h]chromen-2-yl]prop-2-en-1-yl beta-D-glucopyranoside
Molecular Weight
574.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2014-12-18
- Modify:2024-12-07
Description
Dalcochinin-8'-O-beta-D-glucoside is an organic heteropentacyclic compound that is the 8'-O-beta-D-glucoside of dalcochinin. It has a role as a plant metabolite. It is a beta-D-glucoside, an organic heteropentacyclic compound, an aromatic ether, a secondary alcohol, an oxacycle and an olefinic compound.
dalcochinin-8'-O-beta-D-glucoside has been reported in Dalbergia cochinchinensis with data available.
Chemical Structure Depiction
(2R,3R,4S,5S,6R)-2-[2-[(1S,6R,12R,13R)-12-hydroxy-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C29H34O12/c1-12(10-38-29-27(34)26(33)25(32)21(9-30)41-29)17-7-15-16(39-17)5-4-13-24(31)23-14-6-19(35-2)20(36-3)8-18(14)37-11-22(23)40-28(13)15/h4-6,8,17,21-27,29-34H,1,7,9-11H2,2-3H3/t17-,21-,22-,23+,24+,25-,26+,27-,29-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
YRUIPRJNLCHFCW-BZSZILPBSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C([C@@H]3O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C29H34O12
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
574.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
0.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
12
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
574.20502652 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
574.20502652 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
166Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
920
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
9
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)
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Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBIDalcochinin-8'-O-beta-D-glucosidehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:83849
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/dalcochinin-8'-O-beta-D-glucosidehttps://www.wikidata.org/wiki/Q27157278LOTUS Treehttps://lotus.naturalproducts.net/
- Japan Chemical Substance Dictionary (Nikkaji)
- Natural Product Activity and Species Source (NPASS)
- Wikidatadalcochinin-8'-O-beta-D-glucosidehttps://www.wikidata.org/wiki/Q27157278
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
CONTENTS