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(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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 97aba906-5831-4c7f-9a20-3888b2e4a1b4
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives
IUPAC Name (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O14/c1-20-9-14-41(36(49)50)16-15-39(4)21(22(41)17-20)7-8-25-37(2)12-11-26(38(3,19-42)24(37)10-13-40(25,39)5)54-34-30(46)27(43)23(18-52-34)53-35-31(47)28(44)29(45)32(55-35)33(48)51-6/h7,22-32,34-35,42-47H,1,8-19H2,2-6H3,(H,49,50)/t22-,23-,24+,25+,26-,27-,28-,29-,30+,31+,32-,34-,35+,37-,38-,39+,40+,41-/m0/s1
InChI Key QVUPGLKYIWPVDV-TXGADLNASA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O14
Molecular Weight 778.90 g/mol
Exact Mass 778.41395665 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-6a,6b,9,12a-tetramethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6254 62.54%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 0.8734 87.34%
OATP1B1 inhibitior + 0.8042 80.42%
OATP1B3 inhibitior - 0.2516 25.16%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5271 52.71%
BSEP inhibitior + 0.8461 84.61%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.5582 55.82%
CYP3A4 substrate + 0.7354 73.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.8850 88.50%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.8843 88.43%
CYP2D6 inhibition - 0.9524 95.24%
CYP1A2 inhibition - 0.8737 87.37%
CYP2C8 inhibition + 0.7843 78.43%
CYP inhibitory promiscuity - 0.9667 96.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6296 62.96%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9119 91.19%
Skin irritation - 0.6076 60.76%
Skin corrosion - 0.9414 94.14%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6959 69.59%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.7934 79.34%
skin sensitisation - 0.9073 90.73%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5239 52.39%
Acute Oral Toxicity (c) III 0.6529 65.29%
Estrogen receptor binding + 0.7771 77.71%
Androgen receptor binding + 0.7430 74.30%
Thyroid receptor binding - 0.6172 61.72%
Glucocorticoid receptor binding + 0.7090 70.90%
Aromatase binding + 0.6879 68.79%
PPAR gamma + 0.7491 74.91%
Honey bee toxicity - 0.7076 70.76%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9635 96.35%

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 97.39% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.26% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.62% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.51% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.06% 90.71%
CHEMBL2581 P07339 Cathepsin D 88.44% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 87.56% 90.17%
CHEMBL5028 O14672 ADAM10 87.48% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.09% 94.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.96% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.40% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.17% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.94% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.26% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.24% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.01% 99.23%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.82% 96.90%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.76% 95.50%
CHEMBL237 P41145 Kappa opioid receptor 80.57% 98.10%
CHEMBL340 P08684 Cytochrome P450 3A4 80.55% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.35% 92.62%

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 163105751
LOTUS LTS0087475
wikiData Q105228915