(1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(2E,4S)-4,5-dihydroxy-6-methylhepta-2,6-dien-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol

Details

• Internal ID: 127b01d4-c08d-418e-84b1-d10af52a73d4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (1R,2S,3R,5R,6S,9R,10R,13R,15S)-6-[(2E,4S)-4,5-dihydroxy-6-methylhepta-2,6-dien-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecane-3,15-diol
• SMILES (Canonical): CC(=C)C(C(C=C(C)C1CCC2(C1CC(C3C2(CCC4C35CCC(C4(C)C)(OC5)O)C)O)C)O)O
• SMILES (Isomeric): CC(=C)C([C@H](/C=C(\C)/[C@H]1CC[C@@]2([C@@H]1C[C@H]([C@H]3[C@]2(CC[C@@H]4[C@]35CC[C@@](C4(C)C)(OC5)O)C)O)C)O)O
• InChI: InChI=1S/C30H48O5/c1-17(2)24(33)21(31)14-18(3)19-8-10-27(6)20(19)15-22(32)25-28(27,7)11-9-23-26(4,5)30(34)13-12-29(23,25)16-35-30/h14,19-25,31-34H,1,8-13,15-16H2,2-7H3/b18-14+/t19-,20-,21+,22-,23+,24?,25+,27-,28-,29-,30+/m1/s1
• InChI Key: YVVPJOHKSHNHKP-FLKORALXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₅
• Molecular Weight: 488.70 g/mol
• Exact Mass: 488.35017463 g/mol
• Topological Polar Surface Area (TPSA): 90.20 Ų
• XlogP: 5.40

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.40%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.85%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.19%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.30%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.35%	96.38%
CHEMBL233	P35372	Mu opioid receptor	90.61%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.10%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.09%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.87%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.78%	97.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.57%	95.58%
CHEMBL268	P43235	Cathepsin K	88.19%	96.85%
CHEMBL259	P32245	Melanocortin receptor 4	87.30%	95.38%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.69%	82.69%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.59%	82.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.47%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.80%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.65%	85.14%
CHEMBL206	P03372	Estrogen receptor alpha	83.77%	97.64%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.62%	91.03%
CHEMBL340	P08684	Cytochrome P450 3A4	83.25%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	82.61%	94.75%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.55%	96.39%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.10%	89.50%
CHEMBL5646	Q6L5J4	FML2_HUMAN	80.68%	100.00%

Plants that contains it

• Varronia multispicata

Cross-Links

• PubChem: 101262421
• LOTUS: LTS0075479
• wikiData: Q105366072