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3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-3-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6b-hydroxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[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 a7c01b2a-6fc7-4fc4-89f2-2b7cdca83d2a
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,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6b-hydroxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[a]fluoren-9-yl]-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52O13/c1-15-20(17-10-25(37)44-14-17)7-9-35(43)21-5-4-18-11-19(6-8-34(18,3)23(21)12-22(15)35)46-32-30(42)28(40)31(16(2)45-32)48-33-29(41)27(39)26(38)24(13-36)47-33/h10,16,18-24,26-33,36,38-43H,1,4-9,11-14H2,2-3H3/t16-,18+,19-,20-,21+,22+,23-,24+,26+,27-,28-,29+,30+,31-,32-,33-,34-,35-/m0/s1
InChI Key AVQIOQOPCGELEP-OLRLGNHZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O13
Molecular Weight 680.80 g/mol
Exact Mass 680.34079171 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.06
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

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,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6b-hydroxy-11b-methyl-10-methylidene-1,2,3,4,4a,5,6,6a,7,8,9,10a,11,11a-tetradecahydrobenzo[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 + 0.8063 80.63%
Caco-2 - 0.8804 88.04%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8083 80.83%
OATP2B1 inhibitior - 0.8678 86.78%
OATP1B1 inhibitior + 0.8860 88.60%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7075 70.75%
P-glycoprotein inhibitior + 0.6615 66.15%
P-glycoprotein substrate + 0.6440 64.40%
CYP3A4 substrate + 0.7231 72.31%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.8964 89.64%
CYP2C9 inhibition - 0.9089 90.89%
CYP2C19 inhibition - 0.9082 90.82%
CYP2D6 inhibition - 0.9241 92.41%
CYP1A2 inhibition - 0.8940 89.40%
CYP2C8 inhibition - 0.5684 56.84%
CYP inhibitory promiscuity - 0.9225 92.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6298 62.98%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9246 92.46%
Skin irritation - 0.5405 54.05%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6382 63.82%
Human Ether-a-go-go-Related Gene inhibition + 0.8410 84.10%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9052 90.52%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.7446 74.46%
Acute Oral Toxicity (c) I 0.7701 77.01%
Estrogen receptor binding + 0.7967 79.67%
Androgen receptor binding + 0.7594 75.94%
Thyroid receptor binding - 0.6529 65.29%
Glucocorticoid receptor binding + 0.5964 59.64%
Aromatase binding + 0.7095 70.95%
PPAR gamma + 0.6743 67.43%
Honey bee toxicity - 0.6039 60.39%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9743 97.43%

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 98.63% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.58% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.57% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.29% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.03% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.62% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 88.43% 94.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.49% 86.33%
CHEMBL2581 P07339 Cathepsin D 87.16% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.16% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.30% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.58% 95.93%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.05% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.61% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.15% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.49% 96.00%
CHEMBL1871 P10275 Androgen Receptor 82.18% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.06% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.92% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.18% 85.14%

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.
Thevetia ahouai

Cross-Links

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PubChem 10794664
LOTUS LTS0234835
wikiData Q104919727