(3R,4S,4aR,6aR,6aR,6bR,11S,12S,12aS,14aR,14bR)-3,12-dihydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-2,3,4a,5,6,6a,7,12,12a,13,14,14a-dodecahydro-1H-picene-4-carbaldehyde

Details

• Internal ID: 9eccea31-186e-4cde-b380-93c2653783fd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives
• IUPAC Name: (3R,4S,4aR,6aR,6aR,6bR,11S,12S,12aS,14aR,14bR)-3,12-dihydroxy-11-(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-2,3,4a,5,6,6a,7,12,12a,13,14,14a-dodecahydro-1H-picene-4-carbaldehyde
• SMILES (Canonical): CC12CCC(C(C1CCC3(C2CCC4C3(CC=C5C4C(C(C=C5)(C)CO)O)C)C)(C)C=O)O
• SMILES (Isomeric): C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC=C5[C@H]4[C@@H]([C@](C=C5)(C)CO)O)C)C)(C)C=O)O
• InChI: InChI=1S/C29H44O4/c1-25(16-30)12-8-18-9-14-28(4)19(23(18)24(25)33)6-7-21-26(2)13-11-22(32)27(3,17-31)20(26)10-15-29(21,28)5/h8-9,12,17,19-24,30,32-33H,6-7,10-11,13-16H2,1-5H3/t19-,20-,21-,22-,23-,24+,25+,26+,27+,28-,29-/m1/s1
• InChI Key: ASLNXVLEJZFEBQ-IOKRWCHISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₄
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.32395988 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	94.03%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.24%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	92.11%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.87%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.52%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.15%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.42%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.24%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.67%	95.50%
CHEMBL5028	O14672	ADAM10	81.02%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.61%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.41%	97.25%

Plants that contains it

• Phlomoides spectabilis

Cross-Links

• PubChem: 101630393
• LOTUS: LTS0268712
• wikiData: Q104917922