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CID 139583231

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 690b08cd-12e4-4afb-958f-aa04062f7926
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 5-[[(2R,3R,10S,12S,13R,14S,17R)-3-acetyloxy-17-[(2S,6R)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES (Canonical) CC(=O)OC1C(CC2(C(C1(C)C)CCC3=C2CC(C4(C3(CCC4C5CCC(OC5OC(=O)C)C(C)(C)O)C)C)O)C)OC(=O)CC(C)(CC(=O)O)O
SMILES (Isomeric) CC(=O)O[C@H]1[C@@H](C[C@]2(C(C1(C)C)CCC3=C2C[C@@H]([C@]4([C@]3(CC[C@@H]4C5CC[C@@H](O[C@H]5OC(=O)C)C(C)(C)O)C)C)O)C)OC(=O)CC(C)(CC(=O)O)O
InChI InChI=1S/C40H62O12/c1-21(41)49-33-27(51-32(46)20-37(7,48)19-31(44)45)18-38(8)26-17-29(43)40(10)24(15-16-39(40,9)25(26)12-13-28(38)35(33,3)4)23-11-14-30(36(5,6)47)52-34(23)50-22(2)42/h23-24,27-30,33-34,43,47-48H,11-20H2,1-10H3,(H,44,45)/t23?,24-,27-,28?,29+,30-,33+,34-,37?,38-,39+,40+/m1/s1
InChI Key KAKZXFRAQROUIJ-YKKYYHABSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H62O12
Molecular Weight 734.90 g/mol
Exact Mass 734.42412741 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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SCHEMBL29405282
CHEBI:197993
5-[[(2R,3R,10S,12S,13R,14S,17R)-3-acetyloxy-17-[(2S,6R)-2-acetyloxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

2D Structure

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2D Structure of CID 139583231

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9662 96.62%
Caco-2 - 0.8559 85.59%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8065 80.65%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8056 80.56%
OATP1B3 inhibitior + 0.8083 80.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8361 83.61%
P-glycoprotein inhibitior + 0.7857 78.57%
P-glycoprotein substrate + 0.5932 59.32%
CYP3A4 substrate + 0.7319 73.19%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.5623 56.23%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.8753 87.53%
CYP2D6 inhibition - 0.9400 94.00%
CYP1A2 inhibition - 0.8979 89.79%
CYP2C8 inhibition + 0.6780 67.80%
CYP inhibitory promiscuity - 0.8397 83.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6665 66.65%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9106 91.06%
Skin irritation + 0.5450 54.50%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5749 57.49%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5449 54.49%
skin sensitisation - 0.8674 86.74%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7794 77.94%
Acute Oral Toxicity (c) I 0.7438 74.38%
Estrogen receptor binding + 0.7520 75.20%
Androgen receptor binding + 0.7490 74.90%
Thyroid receptor binding - 0.5160 51.60%
Glucocorticoid receptor binding + 0.7704 77.04%
Aromatase binding + 0.7176 71.76%
PPAR gamma + 0.7201 72.01%
Honey bee toxicity - 0.6700 67.00%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9893 98.93%

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 98.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.12% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.60% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.89% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.87% 97.25%
CHEMBL204 P00734 Thrombin 91.76% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.12% 100.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.16% 89.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.95% 86.33%
CHEMBL5028 O14672 ADAM10 87.80% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.28% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.67% 93.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.65% 89.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.73% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.59% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.00% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.80% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.22% 97.36%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.40% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.97% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.09% 82.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.79% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.63% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.28% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.00% 94.33%

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 139583231
LOTUS LTS0179189
wikiData Q75057373