(6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl) benzoate

Details

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Internal ID 183e7049-a44d-4e8b-ad76-639537705153
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name (6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-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)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)O)(C)C
SMILES (Isomeric) CC(=O)OC1CC2C(C(C(C(C2(C3C1(C(=O)C(C(C3OC(=O)C4=CC=CC=C4)C=C)(C)O)O)C)OC(=O)C5=CC=CC=C5)OC(=O)C)O)(C)C
InChI InChI=1S/C38H44O12/c1-8-24-27(49-32(42)22-15-11-9-12-16-22)29-36(6)25(19-26(47-20(2)39)38(29,46)34(44)37(24,7)45)35(4,5)30(41)28(48-21(3)40)31(36)50-33(43)23-17-13-10-14-18-23/h8-18,24-31,41,45-46H,1,19H2,2-7H3
InChI Key PBUZGANPVDYQRM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

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There are no found synonyms.

2D Structure

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2D Structure of (6,10-diacetyloxy-5-benzoyloxy-3-ethenyl-2,7,10a-trihydroxy-2,4b,8,8-tetramethyl-1-oxo-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-4-yl) benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 98.88% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 96.54% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.35% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.92% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.24% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 92.54% 91.19%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.28% 91.11%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 91.15% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.56% 99.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.30% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.36% 95.50%
CHEMBL5028 O14672 ADAM10 85.87% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.66% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.55% 89.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.05% 82.69%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.99% 91.07%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.01% 83.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.92% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.84% 93.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Orthosiphon aristatus
Orthosiphon aristatus var. aristatus

Cross-Links

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PubChem 53247090
LOTUS LTS0090997
wikiData Q105205468