(12R,14S,15R)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	1790cb7e-c237-443c-96aa-ae55ecb5708f
Taxonomy	Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
IUPAC Name	(12R,14S,15R)-14-[(12R,14S,15S)-2,15-dihydroxy-12-methoxy-6-methyl-4,11-dioxo-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraen-14-yl]-2,15-dihydroxy-12-methoxy-6-methyl-5,13-dioxatetracyclo[8.5.0.03,8.012,14]pentadeca-1(10),2,6,8-tetraene-4,11-dione
SMILES (Canonical)	CC1=CC2=CC3=C(C(C4(C(C3=O)(O4)OC)C56C(C7=C(C=C8C=C(OC(=O)C8=C7O)C)C(=O)C5(O6)OC)O)O)C(=C2C(=O)O1)O
SMILES (Isomeric)	CC1=CC2=CC3=C([C@H]([C@@]4([C@](C3=O)(O4)OC)[C@@]56[C@H](C7=C(C=C8C=C(OC(=O)C8=C7O)C)C(=O)[C@@]5(O6)OC)O)O)C(=C2C(=O)O1)O
InChI	InChI=1S/C30H22O14/c1-9-5-11-7-13-17(19(31)15(11)25(37)41-9)23(35)27(29(39-3,43-27)21(13)33)28-24(36)18-14(22(34)30(28,40-4)44-28)8-12-6-10(2)42-26(38)16(12)20(18)32/h5-8,23-24,31-32,35-36H,1-4H3/t23-,24+,27-,28-,29-,30-/m0/s1
InChI Key	KJPAOKCLRDGPMI-MDMNRYFBSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₂₂O₁₄
Molecular Weight	606.50 g/mol
Exact Mass	606.10095537 g/mol
Topological Polar Surface Area (TPSA)	211.00 Å²
XlogP	0.80

Synonyms

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There are no found synonyms.

2D Structure

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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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.42%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.45%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.76%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.25%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.32%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.16%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.32%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.64%	94.73%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	84.57%	85.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.29%	96.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.17%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.03%	90.71%

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.

Aglaia forbesii

Cassia javanica

Dianthus caryophyllus