(3S,4aS,6aR,6bS,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

Details

• Internal ID: 37699d1f-354e-4e01-ba12-3fb416de6d78
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4aS,6aR,6bS,8aS,12aR,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)CO)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)CO)C)C)(C)C)O
• InChI: InChI=1S/C30H50O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22-,23-,24+,27+,28-,29-,30-/m1/s1
• InChI Key: PSZDOEIIIJFCFE-ISANLAILSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.60

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	94.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.50%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.77%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.59%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.11%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.82%	94.45%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.35%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.08%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.10%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.28%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.15%	93.99%

Plants that contains it

• Chaenomeles sinensis
• Drypetes molunduana
• Erigeron canadensis
• Erythrina senegalensis
• Erythrina variegata
• Euphorbia micractina
• Laennecia filaginoides
• Olea europaea
• Pterocarpus santalinus
• Sideritis discolor
• Ternstroemia gymnanthera

Cross-Links

• PubChem: 154496541
• LOTUS: LTS0008603
• wikiData: Q105214484