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(1S,3R,7R,10S,13R,15R,16S,17R,18R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.016,18]icosane-5,14-dione

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 203626be-6c7c-4b33-acab-f0757a59b5f8
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (1S,3R,7R,10S,13R,15R,16S,17R,18R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.016,18]icosane-5,14-dione
SMILES (Canonical) CC1=CC(OC1=O)C(C(C)C2C3C2(CCC4(CC56C(CCC4C(=O)C3O)C(OC5CC(=O)O6)(C)C)O)C)O
SMILES (Isomeric) CC1=C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]4(C[C@@]56[C@@H](CC[C@H]4C(=O)[C@@H]3O)C(O[C@@H]5CC(=O)O6)(C)C)O)C)O
InChI InChI=1S/C29H40O9/c1-13-10-16(36-25(13)34)22(31)14(2)20-21-24(33)23(32)15-6-7-17-26(3,4)37-18-11-19(30)38-29(17,18)12-28(15,35)9-8-27(20,21)5/h10,14-18,20-22,24,31,33,35H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21+,22-,24+,27+,28-,29+/m0/s1
InChI Key ZYIRQQCRXRFTJA-JVGKYBHDSA-N
Popularity 1 reference 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) 140.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.84
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3R,7R,10S,13R,15R,16S,17R,18R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.016,18]icosane-5,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9752 97.52%
Caco-2 - 0.8103 81.03%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5911 59.11%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.9067 90.67%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6571 65.71%
BSEP inhibitior + 0.5550 55.50%
P-glycoprotein inhibitior + 0.5891 58.91%
P-glycoprotein substrate + 0.5354 53.54%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8975 89.75%
CYP3A4 inhibition - 0.6121 61.21%
CYP2C9 inhibition - 0.6165 61.65%
CYP2C19 inhibition - 0.7658 76.58%
CYP2D6 inhibition - 0.9509 95.09%
CYP1A2 inhibition - 0.5572 55.72%
CYP2C8 inhibition + 0.6353 63.53%
CYP inhibitory promiscuity - 0.9556 95.56%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4398 43.98%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9351 93.51%
Skin irritation + 0.5171 51.71%
Skin corrosion - 0.9001 90.01%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6115 61.15%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5948 59.48%
skin sensitisation - 0.7894 78.94%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8614 86.14%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7676 76.76%
Acute Oral Toxicity (c) I 0.3382 33.82%
Estrogen receptor binding + 0.8148 81.48%
Androgen receptor binding + 0.7209 72.09%
Thyroid receptor binding - 0.5955 59.55%
Glucocorticoid receptor binding + 0.7443 74.43%
Aromatase binding + 0.7368 73.68%
PPAR gamma + 0.6513 65.13%
Honey bee toxicity - 0.7011 70.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9773 97.73%

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 98.13% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.35% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 94.11% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.14% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.52% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.25% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.56% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.69% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.78% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.53% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.51% 96.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.35% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.15% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.07% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.71% 97.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.51% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.95% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.73% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.31% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.96% 96.61%
CHEMBL5028 O14672 ADAM10 80.40% 97.50%

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.
Schisandra propinqua

Cross-Links

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PubChem 46188023
NPASS NPC168719
LOTUS LTS0180841
wikiData Q105386188