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(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-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 5c302c79-d3d0-48c3-a2c7-4a568c7b6023
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione
SMILES (Canonical) CC1CC(OC1=O)C(C(C)C2C3C2(CCC45C(CCC6C(OC7C6(C4O)OC(=O)C7)(C)C)C(=O)C3(O5)O)C)O
SMILES (Isomeric) C[C@@H]1C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]45[C@@H](CC[C@@H]6[C@]7([C@H]4O)[C@@H](CC(=O)O7)OC6(C)C)C(=O)[C@]3(O5)O)C)O
InChI InChI=1S/C29H40O10/c1-12-10-15(36-23(12)33)20(31)13(2)19-21-26(19,5)8-9-27-14(22(32)29(21,35)39-27)6-7-16-25(3,4)37-17-11-18(30)38-28(16,17)24(27)34/h12-17,19-21,24,31,34-35H,6-11H2,1-5H3/t12-,13+,14+,15+,16+,17-,19-,20+,21+,24+,26-,27-,28-,29+/m1/s1
InChI Key OCNDEFBAGRLMSW-JDMIATJKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O10
Molecular Weight 548.60 g/mol
Exact Mass 548.26214747 g/mol
Topological Polar Surface Area (TPSA) 149.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 10
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 (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-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 + 0.9224 92.24%
Caco-2 - 0.8114 81.14%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7150 71.50%
OATP2B1 inhibitior - 0.7150 71.50%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.8882 88.82%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior - 0.6330 63.30%
P-glycoprotein inhibitior + 0.6288 62.88%
P-glycoprotein substrate + 0.6672 66.72%
CYP3A4 substrate + 0.6989 69.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8647 86.47%
CYP3A4 inhibition - 0.7710 77.10%
CYP2C9 inhibition - 0.7618 76.18%
CYP2C19 inhibition - 0.7937 79.37%
CYP2D6 inhibition - 0.9598 95.98%
CYP1A2 inhibition - 0.6066 60.66%
CYP2C8 inhibition + 0.6547 65.47%
CYP inhibitory promiscuity - 0.9821 98.21%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5760 57.60%
Eye corrosion - 0.9840 98.40%
Eye irritation - 0.9310 93.10%
Skin irritation - 0.6017 60.17%
Skin corrosion - 0.8483 84.83%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5513 55.13%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.6730 67.30%
skin sensitisation - 0.8388 83.88%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.6725 67.25%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6773 67.73%
Acute Oral Toxicity (c) III 0.3759 37.59%
Estrogen receptor binding + 0.6858 68.58%
Androgen receptor binding + 0.7449 74.49%
Thyroid receptor binding - 0.5550 55.50%
Glucocorticoid receptor binding + 0.7159 71.59%
Aromatase binding + 0.7140 71.40%
PPAR gamma + 0.6164 61.64%
Honey bee toxicity - 0.7307 73.07%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9513 95.13%

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 98.77% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.71% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.45% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.37% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.80% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.72% 96.09%
CHEMBL299 P17252 Protein kinase C alpha 90.59% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 89.56% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.00% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 87.46% 97.05%
CHEMBL226 P30542 Adenosine A1 receptor 87.45% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.00% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.25% 96.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.11% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.81% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 85.61% 90.17%
CHEMBL2581 P07339 Cathepsin D 84.96% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.43% 95.58%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.13% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.13% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.47% 93.04%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.89% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 80.67% 91.19%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.58% 95.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.31% 95.71%

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.
Schisandra arisanensis

Cross-Links

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PubChem 46872938
LOTUS LTS0116599
wikiData Q105189462