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3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6b-hydroxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-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 8977c371-52de-45de-b441-aef3b9f9a8af
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6b-hydroxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CC5(C4(CCC(C5=C)C6=CC(=O)OC6)O)C)C)O)OC)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C[C@]5([C@@]4(CC[C@@H](C5=C)C6=CC(=O)OC6)O)C)C)O)OC)O
InChI InChI=1S/C31H46O8/c1-16-21(18-12-24(32)37-15-18)9-11-31(35)22-7-6-19-13-20(8-10-29(19,3)23(22)14-30(16,31)4)39-28-26(34)27(36-5)25(33)17(2)38-28/h12,17,19-23,25-28,33-35H,1,6-11,13-15H2,2-5H3/t17-,19+,20-,21-,22+,23-,25-,26-,27+,28-,29-,30+,31-/m0/s1
InChI Key MYBAKEYWHLVGEY-RKLBUDCXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O8
Molecular Weight 546.70 g/mol
Exact Mass 546.31926842 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6b-hydroxy-10a,11b-dimethyl-10-methylidene-2,3,4,4a,5,6,6a,7,8,9,11,11a-dodecahydro-1H-benzo[a]fluoren-9-yl]-2H-furan-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 + 0.9521 95.21%
Caco-2 - 0.8105 81.05%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7622 76.22%
OATP2B1 inhibitior - 0.7189 71.89%
OATP1B1 inhibitior + 0.9189 91.89%
OATP1B3 inhibitior + 0.9470 94.70%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.5519 55.19%
P-glycoprotein inhibitior + 0.6045 60.45%
P-glycoprotein substrate + 0.7589 75.89%
CYP3A4 substrate + 0.7204 72.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9037 90.37%
CYP3A4 inhibition - 0.8494 84.94%
CYP2C9 inhibition - 0.8864 88.64%
CYP2C19 inhibition - 0.9090 90.90%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition - 0.9029 90.29%
CYP2C8 inhibition - 0.6864 68.64%
CYP inhibitory promiscuity - 0.8980 89.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5743 57.43%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9310 93.10%
Skin irritation - 0.5142 51.42%
Skin corrosion - 0.9368 93.68%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6949 69.49%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.7268 72.68%
skin sensitisation - 0.8935 89.35%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.7267 72.67%
Acute Oral Toxicity (c) I 0.7200 72.00%
Estrogen receptor binding + 0.7001 70.01%
Androgen receptor binding + 0.7654 76.54%
Thyroid receptor binding - 0.5675 56.75%
Glucocorticoid receptor binding + 0.6830 68.30%
Aromatase binding + 0.7110 71.10%
PPAR gamma + 0.5821 58.21%
Honey bee toxicity - 0.5983 59.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.9732 97.32%

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 97.86% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.48% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.50% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.99% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.70% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.66% 96.77%
CHEMBL1871 P10275 Androgen Receptor 87.56% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.51% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.07% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.92% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.72% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.57% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.13% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.07% 89.00%
CHEMBL2581 P07339 Cathepsin D 82.40% 98.95%
CHEMBL5255 O00206 Toll-like receptor 4 81.41% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.33% 97.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.11% 97.36%
CHEMBL4530 P00488 Coagulation factor XIII 80.10% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 101618911
LOTUS LTS0114085
wikiData Q105174756