Inoterpene D

Details

• Internal ID: daa27c87-6aed-4d52-b8f6-ef8d0c214f5a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2R,3R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-ene-1,3-diol
• SMILES (Canonical): CC(=CCC(C(CO)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)O)C
• SMILES (Isomeric): CC(=CC[C@H]([C@@H](CO)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C
• InChI: InChI=1S/C30H50O3/c1-19(2)8-10-24(32)20(18-31)21-12-16-30(7)23-9-11-25-27(3,4)26(33)14-15-28(25,5)22(23)13-17-29(21,30)6/h8,20-21,24-26,31-33H,9-18H2,1-7H3/t20-,21+,24+,25-,26-,28+,29+,30-/m0/s1
• InChI Key: ZOGUEUUJSNQQJH-KFPHZHIMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₃
• Molecular Weight: 458.70 g/mol
• Exact Mass: 458.37599545 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.50

Synonyms

• CHEBI:204863
• (2R,3R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-ene-1,3-diol

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	95.29%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.40%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.83%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	92.53%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.75%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.32%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.64%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.34%	89.05%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.05%	91.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.22%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.88%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.24%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.19%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	82.78%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	81.27%	95.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585345
• LOTUS: LTS0074508
• wikiData: Q77420560