3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid

Details

• Internal ID: 3d6dd749-61cc-40a4-90b6-68f2492ff21e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-hydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid
• SMILES (Canonical): CC1CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C
• SMILES (Isomeric): CC1CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1C)C)C
• InChI: InChI=1S/C30H46O3/c1-18-10-13-26(3)16-17-28(5)20(24(26)19(18)2)8-9-21-27(4)14-12-23(31)30(7,25(32)33)22(27)11-15-29(21,28)6/h8-9,18-19,22-24,31H,10-17H2,1-7H3,(H,32,33)
• InChI Key: TWPITYZFXPKIQX-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): 57.50 Ų
• XlogP: 8.00

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
CHEMBL221	P23219	Cyclooxygenase-1	95.10%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.59%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.02%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.95%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.80%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.24%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.07%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.89%	100.00%

Plants that contains it

• Boswellia sacra
• Boswellia serrata

Cross-Links

• PubChem: 12301976
• LOTUS: LTS0095260
• wikiData: Q105265981