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CID 134715238

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 4259bd04-f471-4f9f-9eb9-82f33a64ff4c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
SMILES (Canonical) CC(CC(=O)CC(C)(C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C)O)C(=O)O
SMILES (Isomeric) CC(CC(=O)C[C@@](C)([C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](CC4[C@@]3(CC[C@@H](C4(C)C)O)C)O)O)C)C)O)C(=O)O
InChI InChI=1S/C30H44O9/c1-14(25(37)38)10-15(31)13-28(5,39)18-12-20(34)30(7)21-16(32)11-17-26(2,3)19(33)8-9-27(17,4)22(21)23(35)24(36)29(18,30)6/h14,16-19,24,32-33,36,39H,8-13H2,1-7H3,(H,37,38)/t14?,16-,17?,18+,19-,24+,27-,28-,29-,30-/m0/s1
InChI Key HHCQRNABFNZPFW-PVWQPZRVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O9
Molecular Weight 548.70 g/mol
Exact Mass 548.29853298 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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FS-7208
(6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid

2D Structure

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2D Structure of CID 134715238

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 - 0.7264 72.64%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 0.5660 56.60%
OATP1B1 inhibitior + 0.8839 88.39%
OATP1B3 inhibitior - 0.2803 28.03%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6282 62.82%
BSEP inhibitior + 0.6602 66.02%
P-glycoprotein inhibitior - 0.4477 44.77%
P-glycoprotein substrate - 0.5323 53.23%
CYP3A4 substrate + 0.6631 66.31%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.9116 91.16%
CYP3A4 inhibition - 0.8112 81.12%
CYP2C9 inhibition - 0.8910 89.10%
CYP2C19 inhibition - 0.8700 87.00%
CYP2D6 inhibition - 0.9661 96.61%
CYP1A2 inhibition - 0.9282 92.82%
CYP2C8 inhibition + 0.4508 45.08%
CYP inhibitory promiscuity - 0.9312 93.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6507 65.07%
Eye corrosion - 0.9945 99.45%
Eye irritation - 0.9253 92.53%
Skin irritation + 0.7494 74.94%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4255 42.55%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6592 65.92%
skin sensitisation - 0.7857 78.57%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6350 63.50%
Acute Oral Toxicity (c) I 0.7666 76.66%
Estrogen receptor binding + 0.6176 61.76%
Androgen receptor binding + 0.7119 71.19%
Thyroid receptor binding + 0.5969 59.69%
Glucocorticoid receptor binding + 0.7463 74.63%
Aromatase binding + 0.7381 73.81%
PPAR gamma + 0.6445 64.45%
Honey bee toxicity - 0.7945 79.45%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6090 60.90%
Fish aquatic toxicity + 0.9965 99.65%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.44% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.27% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.45% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.44% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.64% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.51% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 92.14% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.79% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.65% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.34% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.27% 95.56%
CHEMBL237 P41145 Kappa opioid receptor 87.93% 98.10%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.36% 88.84%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.97% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 83.46% 98.03%
CHEMBL236 P41143 Delta opioid receptor 82.12% 99.35%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.97% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.67% 99.23%
CHEMBL5028 O14672 ADAM10 81.21% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.19% 96.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.08% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.70% 95.00%

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 134715238
LOTUS LTS0252641
wikiData Q105028158