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3-[(3S,4aR,6aR,6bS,9S,10aR,11aS,11bS)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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 ea181b83-aa1f-4408-8d6e-c1dd5e379b1e
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)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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)
SMILES (Isomeric)
InChI InChI=1S/C30H44O8/c1-15-20(17-11-23(31)36-14-17)8-10-30(35)21-6-5-18-12-19(7-9-28(18,3)22(21)13-29(15,30)4)38-27-26(34)25(33)24(32)16(2)37-27/h11,16,18-22,24-27,32-35H,1,5-10,12-14H2,2-4H3/t16-,18+,19-,20-,21+,22-,24-,25+,26+,27-,28-,29+,30-/m0/s1
InChI Key CBFJPAHSPYQVEJ-XPJQMBRQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O8
Molecular Weight 532.70 g/mol
Exact Mass 532.30361836 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 3

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)-6b-hydroxy-10a,11b-dimethyl-10-methylidene-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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 + 0.9126 91.26%
Caco-2 - 0.8226 82.26%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8019 80.19%
OATP2B1 inhibitior - 0.7215 72.15%
OATP1B1 inhibitior + 0.9273 92.73%
OATP1B3 inhibitior + 0.9301 93.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5905 59.05%
P-glycoprotein inhibitior - 0.4522 45.22%
P-glycoprotein substrate + 0.6838 68.38%
CYP3A4 substrate + 0.7149 71.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9026 90.26%
CYP3A4 inhibition - 0.8971 89.71%
CYP2C9 inhibition - 0.8978 89.78%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.9365 93.65%
CYP1A2 inhibition - 0.9085 90.85%
CYP2C8 inhibition - 0.7007 70.07%
CYP inhibitory promiscuity - 0.9323 93.23%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5918 59.18%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9356 93.56%
Skin irritation + 0.5636 56.36%
Skin corrosion - 0.9341 93.41%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8104 81.04%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.7393 73.93%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6686 66.86%
Acute Oral Toxicity (c) I 0.7270 72.70%
Estrogen receptor binding + 0.7227 72.27%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding - 0.5518 55.18%
Glucocorticoid receptor binding + 0.6304 63.04%
Aromatase binding + 0.7275 72.75%
PPAR gamma + 0.5751 57.51%
Honey bee toxicity - 0.6158 61.58%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9874 98.74%

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 97.76% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.70% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.13% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.30% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.68% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.59% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.45% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.20% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.80% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.56% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.80% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.86% 96.43%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.55% 97.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.35% 92.94%
CHEMBL2581 P07339 Cathepsin D 82.12% 98.95%

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.
There are no matching plants.

Cross-Links

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PubChem 101632330
LOTUS LTS0260144
wikiData Q104952321