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

Details

• Internal ID: dec9b41c-d10d-4074-a696-61635f05b22e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 12-hydroxysteroids > 12-beta-hydroxysteroids
• IUPAC Name: (4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• SMILES (Canonical): CC1=CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)O
• SMILES (Isomeric): CC1=CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2C1)C)C(=O)O
• InChI: InChI=1S/C29H44O5/c1-17-8-11-29(24(33)34)13-12-27(4)18(19(29)14-17)6-7-22-25(2)15-20(31)23(32)26(3,16-30)21(25)9-10-28(22,27)5/h6,8,19-23,30-32H,7,9-16H2,1-5H3,(H,33,34)/t19-,20+,21+,22+,23-,25-,26-,27+,28+,29-/m0/s1
• InChI Key: KGULBZJMSIEKAP-SMWAXNCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₅
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.31887450 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 4.50

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:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.90%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.55%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.09%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.37%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.08%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.41%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.21%	93.00%

Plants that contains it

• Akebia trifoliata

Cross-Links

• PubChem: 12067090
• LOTUS: LTS0172063
• wikiData: Q105140977