(2S,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[2,6-dihydroxy-4-[(1S,2S,3S,9R,10R,17S)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol

Details

• Internal ID: 5bface24-0f93-4cdf-9e7d-c2fdcb3563f2
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2S,9S,10S,11S,12S)-12-(3,5-dihydroxyphenyl)-2-[(R)-[2,6-dihydroxy-4-[(1S,2S,3S,9R,10R,17S)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-3-yl]phenyl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol
• SMILES (Canonical): C1=CC(=CC=C1C2C3C(C4=C(C=C(C=C4O)O)C5C(OC6=C5C3=C(C2C7=CC(=C(C(=C7)O)C(C8C9=C(C(C1C(C(C2=C1C8=C(C=C2O)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C(=CC(=C9)O)O)C1=CC=C(C=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
• SMILES (Isomeric): C1=CC(=CC=C1[C@H]2[C@H]3[C@H](C4=C(C=C(C=C4O)O)[C@H]5[C@@H](OC6=C5C3=C([C@@H]2C7=CC(=C(C(=C7)O)[C@H]([C@H]8C9=C([C@@H]([C@@H]1[C@@H]([C@H](C2=C1C8=C(C=C2O)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)C(=CC(=C9)O)O)C1=CC=C(C=C1)O)O)C(=C6)O)C1=CC=C(C=C1)O)C1=CC=C(C=C1)O)O
• InChI: InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)64-69(42-25-50(91)29-51(92)26-42)76-60(99)34-61(100)78-73(54-30-52(93)32-58(97)71(54)66(80(64)82(76)78)38-5-17-46(87)18-6-38)68(40-9-21-48(89)22-10-40)75-56(95)27-43(28-57(75)96)70-65(37-3-15-45(86)16-4-37)81-67(39-7-19-47(88)20-8-39)72-55(31-53(94)33-59(72)98)74-79-63(35-62(101)77(70)83(79)81)102-84(74)41-11-23-49(90)24-12-41/h1-35,64-70,73-74,80-81,84-101H/t64-,65-,66+,67+,68+,69-,70-,73-,74-,80+,81+,84+/m1/s1
• InChI Key: BREASIWVQKRBKT-CVNOFDODSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₄H₆₄O₁₈
• Molecular Weight: 1361.40 g/mol
• Exact Mass: 1360.40926519 g/mol
• Topological Polar Surface Area (TPSA): 353.00 Ų
• XlogP: 13.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.77%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.87%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.69%	93.40%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL301	P24941	Cyclin-dependent kinase 2	89.95%	91.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.66%	96.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.62%	97.23%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	87.58%	100.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.74%	89.44%
CHEMBL308	P06493	Cyclin-dependent kinase 1	86.07%	91.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.98%	85.11%
CHEMBL3401	O75469	Pregnane X receptor	84.63%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.23%	89.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.70%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.61%	93.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.11%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.94%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%

Plants that contains it

• Vatica rassak

Cross-Links

• PubChem: 163192100
• LOTUS: LTS0083282
• wikiData: Q104944746