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(1S,3R,7R,9R,10S,13S,14R,15S,17R)-1,15-dihydroxy-9-(hydroxymethyl)-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,14-dimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-18-en-5-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 18b15bbb-70cb-466d-930a-f19e84d0d8fe
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (1S,3R,7R,9R,10S,13S,14R,15S,17R)-1,15-dihydroxy-9-(hydroxymethyl)-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,14-dimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-18-en-5-one
SMILES (Canonical) CC1=CC(OC1=O)C(C(C)C2CC(C3(C2=CCC4(C3CCC5C(OC6C5(C4)OC(=O)C6)(C)CO)O)C)O)O
SMILES (Isomeric) CC1=C[C@H](OC1=O)[C@H]([C@@H](C)[C@H]2C[C@@H]([C@]3(C2=CC[C@]4([C@H]3CC[C@H]5[C@](O[C@H]6[C@]5(C4)OC(=O)C6)(C)CO)O)C)O)O
InChI InChI=1S/C29H40O9/c1-14-9-18(36-25(14)34)24(33)15(2)16-10-21(31)27(4)17(16)7-8-28(35)12-29-19(5-6-20(27)28)26(3,13-30)37-22(29)11-23(32)38-29/h7,9,15-16,18-22,24,30-31,33,35H,5-6,8,10-13H2,1-4H3/t15-,16+,18-,19-,20-,21-,22+,24-,26-,27-,28-,29+/m0/s1
InChI Key HVIAOXIDDIWHRB-SEMIDWGISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O9
Molecular Weight 532.60 g/mol
Exact Mass 532.26723285 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.56
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,7R,9R,10S,13S,14R,15S,17R)-1,15-dihydroxy-9-(hydroxymethyl)-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,14-dimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-18-en-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9785 97.85%
Caco-2 - 0.7913 79.13%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8075 80.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8596 85.96%
OATP1B3 inhibitior + 0.9585 95.85%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5012 50.12%
BSEP inhibitior + 0.7655 76.55%
P-glycoprotein inhibitior - 0.4454 44.54%
P-glycoprotein substrate + 0.6830 68.30%
CYP3A4 substrate + 0.7004 70.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8956 89.56%
CYP3A4 inhibition - 0.5148 51.48%
CYP2C9 inhibition - 0.7788 77.88%
CYP2C19 inhibition - 0.9166 91.66%
CYP2D6 inhibition - 0.9600 96.00%
CYP1A2 inhibition - 0.8406 84.06%
CYP2C8 inhibition + 0.6638 66.38%
CYP inhibitory promiscuity - 0.9528 95.28%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.5833 58.33%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9385 93.85%
Skin irritation + 0.6623 66.23%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6971 69.71%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.9244 92.44%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6562 65.62%
Acute Oral Toxicity (c) III 0.5755 57.55%
Estrogen receptor binding + 0.7567 75.67%
Androgen receptor binding + 0.7419 74.19%
Thyroid receptor binding - 0.5324 53.24%
Glucocorticoid receptor binding + 0.7228 72.28%
Aromatase binding + 0.7280 72.80%
PPAR gamma + 0.5859 58.59%
Honey bee toxicity - 0.7194 71.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9672 96.72%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.16% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 95.85% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.18% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.85% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.17% 96.61%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.99% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.68% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.18% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.16% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.80% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 84.54% 98.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.90% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.49% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.24% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.19% 93.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.54% 86.00%
CHEMBL5028 O14672 ADAM10 82.06% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.64% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.44% 93.03%
CHEMBL221 P23219 Cyclooxygenase-1 80.19% 90.17%

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.
Kadsura coccinea

Cross-Links

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PubChem 49850826
LOTUS LTS0059062
wikiData Q105034268