11-Methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1h-cyclohepta[1,2-a:5,4-a']dinaphthalen-3-ol

Details

• Internal ID: 5fe09fdc-9fbf-4229-b24f-88e35cdf01b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 19-methoxy-1,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
• SMILES (Canonical): CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC)C)C)O)(C)C)C)C
• SMILES (Isomeric): CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC)C)C)O)(C)C)C)C
• InChI: InChI=1S/C31H52O2/c1-27(2)22-11-9-20-19-29(5)16-13-23-28(3,4)26(33-8)15-18-31(23,7)24(29)12-10-21(20)30(22,6)17-14-25(27)32/h9,21-26,32H,10-19H2,1-8H3
• InChI Key: HADVFQOSVABMHT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₂
• Molecular Weight: 456.70 g/mol
• Exact Mass: 456.396730897 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 8.10

Synonyms

• 11-methoxy-4,4,7a,10,10,13a,15b-heptamethyl-2,3,4,4a,5,7,7a,8,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-icosahydro-1h-cyclohepta[1,2-a:5,4-a']dinaphthalen-3-ol
• NSC129992
• 19902-63-7
• DTXSID20941784
• NSC129989
• NSC-129989
• NSC-129992

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	96.80%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.89%	95.89%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.65%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.61%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	90.47%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.86%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.55%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	88.64%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.07%	94.45%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.21%	85.49%
CHEMBL4040	P28482	MAP kinase ERK2	84.25%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.03%	94.00%

Plants that contains it

• Picea jezoensis
• Picea sitchensis
• Pinus armandii
• Pinus luchuensis

Cross-Links

• PubChem: 279464
• LOTUS: LTS0173042
• wikiData: Q82918694