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Plectranthol B

PubChem CID
70697883
Structure
Plectranthol B_small.png
Plectranthol B_3D_Structure.png
Molecular Formula
Synonyms
  • Plectranthol B
  • ((1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6-(3-methylbut-2-enoyloxy)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl 3,4-dihydroxybenzoate
  • [(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6-(3-methylbut-2-enoyloxy)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate
  • CHEBI:66764
  • Q27135392
Molecular Weight
536.7 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2013-02-05
  • Modify:
    2025-01-18
Description
Plectranthol B is a diterpenoid. It has a role as a metabolite.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Plectranthol B.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6-(3-methylbut-2-enoyloxy)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl 3,4-dihydroxybenzoate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C32H40O7/c1-18(2)14-26(35)39-29-22(19(3)4)15-20-9-11-25-31(5,12-7-13-32(25,6)27(20)28(29)36)17-38-30(37)21-8-10-23(33)24(34)16-21/h8,10,14-16,19,25,33-34,36H,7,9,11-13,17H2,1-6H3/t25-,31+,32-/m0/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

QIRPXSKEFCGQDR-FXZLDBAYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

CC(C)C1=C(C(=C2C(=C1)CC[C@@H]3[C@@]2(CCC[C@]3(C)COC(=O)C4=CC(=C(C=C4)O)O)C)O)OC(=O)C=C(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C32H40O7
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 Nikkaji Number

2.3.3 Wikidata

2.4 Synonyms

2.4.1 MeSH Entry Terms

  • 12-O-(3-methyl-2-butenoyl)-19-O-(3,4-dihydroxybenzoyl)-11-hydroxyabieta-8,11,13-triene
  • plectranthol B

2.4.2 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
536.7 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
8
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
536.27740361 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
536.27740361 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
113 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
39
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
925
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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)

5 Literature

5.1 Consolidated References

5.2 NLM Curated PubMed Citations

5.3 Chemical Co-Occurrences in Literature

6 Classification

6.1 MeSH Tree

6.2 ChEBI Ontology

6.3 LOTUS Tree

6.4 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS