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5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one

Table of Contents

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 c8369c9a-25ea-4f6a-ae2d-94fb12505dff
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Linear pyranocoumarins
IUPAC Name 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
SMILES (Canonical) CC1(CC(C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=CC5=C(C6=C(C(=C5OC4=O)C(C)(C)C=C)OC(C=C6)(C)C)O)C
SMILES (Isomeric) CC1(C[C@@H](C2=C(O1)C(=C3C(=C2O)C=CC(=O)O3)C(C)(C)C=C)C4=CC5=C(C6=C(C(=C5OC4=O)C(C)(C)C=C)OC(C=C6)(C)C)O)C
InChI InChI=1S/C38H40O8/c1-11-35(3,4)26-31-22(28(40)20-15-16-37(7,8)45-32(20)26)17-21(34(42)44-31)23-18-38(9,10)46-33-25(23)29(41)19-13-14-24(39)43-30(19)27(33)36(5,6)12-2/h11-17,23,40-41H,1-2,18H2,3-10H3/t23-/m1/s1
InChI Key FURJBUFALVRNOD-HSZRJFAPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H40O8
Molecular Weight 624.70 g/mol
Exact Mass 624.27231823 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 8.40
Atomic LogP (AlogP) 8.12
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-hydroxy-7-[(4S)-5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-4-yl]-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9498 94.98%
Caco-2 - 0.8319 83.19%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7971 79.71%
OATP2B1 inhibitior + 0.5687 56.87%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9333 93.33%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9340 93.40%
P-glycoprotein inhibitior + 0.7865 78.65%
P-glycoprotein substrate + 0.6554 65.54%
CYP3A4 substrate + 0.6978 69.78%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8195 81.95%
CYP3A4 inhibition - 0.6707 67.07%
CYP2C9 inhibition + 0.6117 61.17%
CYP2C19 inhibition - 0.7469 74.69%
CYP2D6 inhibition - 0.8970 89.70%
CYP1A2 inhibition - 0.8782 87.82%
CYP2C8 inhibition + 0.7121 71.21%
CYP inhibitory promiscuity - 0.7905 79.05%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9713 97.13%
Carcinogenicity (trinary) Non-required 0.4599 45.99%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8657 86.57%
Skin irritation - 0.7455 74.55%
Skin corrosion - 0.9093 90.93%
Ames mutagenesis - 0.5144 51.44%
Human Ether-a-go-go-Related Gene inhibition - 0.3950 39.50%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5829 58.29%
skin sensitisation - 0.8106 81.06%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8602 86.02%
Acute Oral Toxicity (c) I 0.4197 41.97%
Estrogen receptor binding + 0.7723 77.23%
Androgen receptor binding + 0.7992 79.92%
Thyroid receptor binding + 0.6871 68.71%
Glucocorticoid receptor binding + 0.8057 80.57%
Aromatase binding + 0.6998 69.98%
PPAR gamma + 0.7279 72.79%
Honey bee toxicity - 0.6816 68.16%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9967 99.67%

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 99.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.08% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.13% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.35% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.12% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 93.03% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.68% 89.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.02% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.95% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 84.24% 94.75%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.01% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.99% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.41% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.89% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.85% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.64% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.58% 100.00%
CHEMBL4530 P00488 Coagulation factor XIII 80.91% 96.00%
CHEMBL2916 O14746 Telomerase reverse transcriptase 80.43% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162889992
LOTUS LTS0276264
wikiData Q105001957