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(1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2S,4R,5S,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-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 61839464-1c50-49c1-8ebf-2e18b2883eb9
Taxonomy Benzenoids > Phenanthrenes and derivatives
IUPAC Name (1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2S,4R,5S,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one
SMILES (Canonical) CC(C1CC(C(C(O1)O)(C)O)(C)O)C2=CC3=C(C=C2)C4CC5C6(O5)CC=CC(=O)C6(C4CC3)C
SMILES (Isomeric) C[C@H]([C@@H]1C[C@@]([C@]([C@H](O1)O)(C)O)(C)O)C2=CC3=C(C=C2)[C@@H]4C[C@H]5[C@@]6(O5)CC=CC(=O)[C@@]6([C@H]4CC3)C
InChI InChI=1S/C28H36O6/c1-15(21-14-25(2,31)27(4,32)24(30)33-21)16-7-9-18-17(12-16)8-10-20-19(18)13-23-28(34-23)11-5-6-22(29)26(20,28)3/h5-7,9,12,15,19-21,23-24,30-32H,8,10-11,13-14H2,1-4H3/t15-,19-,20-,21-,23-,24-,25+,26-,27+,28-/m0/s1
InChI Key UPOXIHOCSBWLNQ-UDNGJDBESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O6
Molecular Weight 468.60 g/mol
Exact Mass 468.25118886 g/mol
Topological Polar Surface Area (TPSA) 99.50 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,7R,9S,11R)-2-methyl-15-[(1S)-1-[(2S,4R,5S,6S)-4,5,6-trihydroxy-4,5-dimethyloxan-2-yl]ethyl]-8-oxapentacyclo[9.8.0.02,7.07,9.012,17]nonadeca-4,12(17),13,15-tetraen-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8464 84.64%
Caco-2 - 0.7223 72.23%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5840 58.40%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8644 86.44%
OATP1B3 inhibitior + 0.8749 87.49%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.8709 87.09%
P-glycoprotein inhibitior + 0.6800 68.00%
P-glycoprotein substrate + 0.6929 69.29%
CYP3A4 substrate + 0.7118 71.18%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8676 86.76%
CYP3A4 inhibition - 0.7953 79.53%
CYP2C9 inhibition - 0.8856 88.56%
CYP2C19 inhibition - 0.8510 85.10%
CYP2D6 inhibition - 0.9364 93.64%
CYP1A2 inhibition - 0.6849 68.49%
CYP2C8 inhibition + 0.6798 67.98%
CYP inhibitory promiscuity - 0.9835 98.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6394 63.94%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9642 96.42%
Skin irritation - 0.6063 60.63%
Skin corrosion - 0.9181 91.81%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3741 37.41%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8049 80.49%
Acute Oral Toxicity (c) III 0.4339 43.39%
Estrogen receptor binding + 0.7658 76.58%
Androgen receptor binding + 0.7573 75.73%
Thyroid receptor binding + 0.6568 65.68%
Glucocorticoid receptor binding + 0.7579 75.79%
Aromatase binding + 0.7099 70.99%
PPAR gamma + 0.6090 60.90%
Honey bee toxicity - 0.7074 70.74%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9834 98.34%

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 99.51% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.75% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.80% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.36% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 93.58% 95.93%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.45% 95.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.98% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.97% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.62% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.82% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.77% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.05% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.71% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 88.69% 85.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.48% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.99% 95.89%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.80% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.96% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 84.40% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.52% 96.61%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.26% 93.03%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.17% 90.24%
CHEMBL4444 P04070 Vitamin K-dependent protein C 82.76% 93.89%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.66% 95.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.06% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.52% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.41% 99.23%
CHEMBL4208 P20618 Proteasome component C5 80.31% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.00% 93.56%

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.
Salpichroa origanifolia

Cross-Links

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PubChem 162966530
LOTUS LTS0063558
wikiData Q105276918