2-acetyl-1-(carboxymethyl)-7,10-dihydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid

Details

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Internal ID f0a0e283-7549-4de1-9286-a05ee272ddca
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids > 3-carboxy steroids
IUPAC Name 2-acetyl-1-(carboxymethyl)-7,10-dihydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
SMILES (Canonical) CC1CC(C2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(=O)C)C)C2C1(C)O)C)C(=O)O)O
SMILES (Isomeric) CC1CC(C2(CCC3(C(=CCC4C3(CCC(C4(C)CC(=O)O)C(=O)C)C)C2C1(C)O)C)C(=O)O)O
InChI InChI=1S/C28H42O7/c1-15-13-20(30)28(23(33)34)12-11-25(4)18(22(28)27(15,6)35)7-8-19-24(3,14-21(31)32)17(16(2)29)9-10-26(19,25)5/h7,15,17,19-20,22,30,35H,8-14H2,1-6H3,(H,31,32)(H,33,34)
InChI Key ODUGZVUJDQKEQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O7
Molecular Weight 490.60 g/mol
Exact Mass 490.29305367 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.06
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-acetyl-1-(carboxymethyl)-7,10-dihydroxy-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydro-2H-chrysene-6a-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 + 0.9810 98.10%
Caco-2 - 0.5946 59.46%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8082 80.82%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior - 0.3553 35.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6771 67.71%
BSEP inhibitior + 0.8764 87.64%
P-glycoprotein inhibitior - 0.6501 65.01%
P-glycoprotein substrate + 0.5136 51.36%
CYP3A4 substrate + 0.6578 65.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8691 86.91%
CYP3A4 inhibition - 0.7036 70.36%
CYP2C9 inhibition - 0.9292 92.92%
CYP2C19 inhibition - 0.9308 93.08%
CYP2D6 inhibition - 0.9597 95.97%
CYP1A2 inhibition - 0.9344 93.44%
CYP2C8 inhibition + 0.5223 52.23%
CYP inhibitory promiscuity - 0.9356 93.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6893 68.93%
Eye corrosion - 0.9939 99.39%
Eye irritation - 0.9210 92.10%
Skin irritation + 0.6696 66.96%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis - 0.7793 77.93%
Human Ether-a-go-go-Related Gene inhibition - 0.4771 47.71%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6108 61.08%
skin sensitisation - 0.7755 77.55%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6259 62.59%
Acute Oral Toxicity (c) I 0.5362 53.62%
Estrogen receptor binding + 0.6665 66.65%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding + 0.6271 62.71%
Glucocorticoid receptor binding + 0.7222 72.22%
Aromatase binding + 0.6832 68.32%
PPAR gamma + 0.5537 55.37%
Honey bee toxicity - 0.8617 86.17%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9952 99.52%

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
CHEMBL221 P23219 Cyclooxygenase-1 98.02% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.67% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.13% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.96% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.65% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.56% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.38% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.83% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.04% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.63% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.99% 94.45%
CHEMBL5028 O14672 ADAM10 81.07% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.02% 96.43%

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.
Diospyros decandra

Cross-Links

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PubChem 73010310
LOTUS LTS0092822
wikiData Q105190047