11-(Hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,4a,5,6,7,8,10,12,12a,14,14a-dodecahydropicene-3,9-dione

Details

• Internal ID: 070b84bb-087a-4de3-8883-053c0fafa830
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,4a,5,6,7,8,10,12,12a,14,14a-dodecahydropicene-3,9-dione
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5=O)(C)CO)C)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC(CC5=O)(C)CO)C)C)C)C
• InChI: InChI=1S/C30H46O3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-16-26(3,18-31)17-24(33)27(20,4)14-15-29(19,30)6/h8,20-22,31H,9-18H2,1-7H3
• InChI Key: GVOFIGWOLWRNLL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₃
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34469533 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.96%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.22%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.96%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.50%	82.69%
CHEMBL2581	P07339	Cathepsin D	86.04%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.03%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.57%	94.45%

Plants that contains it

• Derris laxiflora

Cross-Links

• PubChem: 163044043
• LOTUS: LTS0067004
• wikiData: Q105021475