(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

Details

• Internal ID: 63aec9a8-89ad-4d7e-b3e0-3cab34b11e47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
• InChI: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21?,22?,23+,24+,27+,28-,29-,30+/m1/s1
• InChI Key: HFGSQOYIOKBQOW-WZSFHCERSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.40

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4235	P28845	11-beta-hydroxysteroid dehydrogenase 1	810 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.84%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.70%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.26%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.94%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.88%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.27%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL2581	P07339	Cathepsin D	82.84%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.73%	85.30%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.26%	93.00%

Plants that contains it

• Actinidia valvata
• Crataegus pinnatifida
• Lagerstroemia speciosa
• Monochaetum vulcanicum
• Prunus dulcis
• Rhododendron ferrugineum
• Staphylea japonica
• Styrax camporum
• Symplocos lancifolia
• Tiarella polyphylla
• Vitex negundo var. cannabifolia

Cross-Links

• PubChem: 5316084
• LOTUS: LTS0215245
• wikiData: Q104696172