7,8,11-Trihydroxy-14-oxo-2,3-seco-15-isopimarene-2,3-dioic acid; (7α,8β,11α)-form, 11-Benzoyl, 7-Ac, 2-nitrile
AlkaPlorer ID: AK316636
Synonym: Secoorthosiphol C
IUPAC Name: 2-[4-acetyloxy-8-benzoyloxy-1-(cyanomethyl)-6-ethenyl-4a-hydroxy-1,6-dimethyl-5-oxo-2,3,4,7,8,8a-hexahydronaphthalen-2-yl]-2-methylpropanoic acid
Structure
SMILES: C=CC1(C)CC(OC(=O)C2=CC=CC=C2)C2C(C)(CC#N)C(C(C)(C)C(=O)O)CC(OC(C)=O)C2(O)C1=O
InChI: InChI=1S/C29H35NO8/c1-7-27(5)16-19(38-23(32)18-11-9-8-10-12-18)22-28(6,13-14-30)20(26(3,4)25(34)35)15-21(37-17(2)31)29(22,36)24(27)33/h7-12,19-22,36H,1,13,15-16H2,2-6H3,(H,34,35)
InChIKey: MPPSSZWVJZPPHO-UHFFFAOYSA-N
Reference
Norstaminane- and isopimarane-type diterpenes of Orthosiphon stamineus from Okinawa
PubChem CID: 73198144
CAS: 426822-86-8
LOTUS: LTS0048993
COCONUT: CNP0127856.1
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Orthosiphon stamineus | Orthosiphon | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 525.5980000000004
TPSA？: 150.98999999999998
MolLogP？: 3.7067800000000015
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|