[(2S,3R,4S,4aS,4bS,5R,6S,7S,8aS,10S,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate

Details

• Internal ID: 23e7fbcb-2eba-4241-bebf-84a264738422
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(2S,3R,4S,4aS,4bS,5R,6S,7S,8aS,10S,10aR)-6,10-diacetyloxy-5-benzoyloxy-2-ethenyl-3,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl] benzoate
• SMILES (Canonical): CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)O)(C)C=C)O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)O)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1C[C@@H]2[C@@]([C@@H]3[C@@]1(C(=O)[C@@]([C@H]([C@H]3OC(=O)C4=CC=CC=C4)O)(C)C=C)O)([C@H]([C@H]([C@H](C2(C)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5)C
• InChI: InChI=1S/C38H44O12/c1-8-36(6)30(42)26(49-32(43)22-15-11-9-12-16-22)28-37(7)24(19-25(47-20(2)39)38(28,46)34(36)45)35(4,5)29(41)27(48-21(3)40)31(37)50-33(44)23-17-13-10-14-18-23/h8-18,24-31,41-42,46H,1,19H2,2-7H3/t24-,25-,26-,27-,28+,29+,30-,31-,36-,37-,38-/m0/s1
• InChI Key: DACRLLRYBIUMQB-FGMSMMIDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄O₁₂
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.28327683 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 4.30

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
CHEMBL1951	P21397	Monoamine oxidase A	99.21%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	98.06%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.88%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.32%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.22%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.06%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	87.85%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	87.42%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.66%	95.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.88%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.40%	94.08%
CHEMBL5028	O14672	ADAM10	84.93%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.07%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.28%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.60%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.02%	93.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.01%	83.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.11%	91.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.98%	97.14%

Plants that contains it

• Orthosiphon aristatus var. aristatus

Cross-Links

• PubChem: 163031917
• LOTUS: LTS0044689
• wikiData: Q104973404