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9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-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 a09df528-eb97-4b92-8323-f4526f87098b
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
IUPAC Name 9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
SMILES (Canonical) CC1(C(OC2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OCC(C(C)(C)O)O)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C
SMILES (Isomeric) CC1([C@H](O[C@]2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OC[C@H](C(C)(C)O)O)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C
InChI InChI=1S/C32H30O11/c1-30(2,35)21(33)15-38-29-25-20(9-12-37-25)14-18-7-10-32(42-27(18)29)41-22(31(3,4)43-32)16-39-28-24-19(8-11-36-24)13-17-5-6-23(34)40-26(17)28/h5-14,21-22,33,35H,15-16H2,1-4H3/t21-,22-,32-/m1/s1
InChI Key RQSPCDMBNUXDLD-VOSQCMCKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30O11
Molecular Weight 590.60 g/mol
Exact Mass 590.17881177 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.13
H-Bond Acceptor 11
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[[(2S,4R)-9'-[(2R)-2,3-dihydroxy-3-methylbutoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9736 97.36%
Caco-2 - 0.8026 80.26%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7929 79.29%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8820 88.20%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9003 90.03%
P-glycoprotein inhibitior + 0.8058 80.58%
P-glycoprotein substrate + 0.5973 59.73%
CYP3A4 substrate + 0.6576 65.76%
CYP2C9 substrate - 0.8129 81.29%
CYP2D6 substrate - 0.8320 83.20%
CYP3A4 inhibition - 0.9104 91.04%
CYP2C9 inhibition - 0.8545 85.45%
CYP2C19 inhibition - 0.7368 73.68%
CYP2D6 inhibition - 0.8750 87.50%
CYP1A2 inhibition - 0.5937 59.37%
CYP2C8 inhibition + 0.7485 74.85%
CYP inhibitory promiscuity - 0.7810 78.10%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5390 53.90%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7978 79.78%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7922 79.22%
Micronuclear + 0.5033 50.33%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.7693 76.93%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7389 73.89%
Acute Oral Toxicity (c) III 0.6259 62.59%
Estrogen receptor binding + 0.7985 79.85%
Androgen receptor binding + 0.8239 82.39%
Thyroid receptor binding + 0.6347 63.47%
Glucocorticoid receptor binding + 0.7720 77.20%
Aromatase binding + 0.6686 66.86%
PPAR gamma + 0.7814 78.14%
Honey bee toxicity - 0.7793 77.93%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9855 98.55%

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 98.86% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.81% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 98.18% 83.82%
CHEMBL2581 P07339 Cathepsin D 96.90% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.24% 94.00%
CHEMBL2039 P27338 Monoamine oxidase B 92.98% 92.51%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.65% 97.25%
CHEMBL1951 P21397 Monoamine oxidase A 92.53% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.39% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.94% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.55% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 90.67% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.12% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.58% 99.17%
CHEMBL1914 P06276 Butyrylcholinesterase 87.66% 95.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.41% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.21% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.96% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.55% 95.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.42% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.19% 97.09%
CHEMBL4208 P20618 Proteasome component C5 83.95% 90.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.78% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 83.04% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.16% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.52% 92.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.45% 89.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.24% 99.15%

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.
Ferula moschata
Pleurospermum rivulorum

Cross-Links

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PubChem 10769724
LOTUS LTS0233282
wikiData Q105243556