3-Hydroxy-12-oleanene-23,28-dioic acid

Details

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Internal ID ff96c767-a581-425a-b0c3-b359afa4eb60
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)O)C)C)C2C1)C)C(=O)O)C
InChI InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)
InChI Key PAIBKVQNJKUVCE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 6.70
Atomic LogP (AlogP) 6.30
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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226562-47-6

2D Structure

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2D Structure of 3-Hydroxy-12-oleanene-23,28-dioic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9866 98.66%
Caco-2 - 0.6020 60.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8411 84.11%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior - 0.6832 68.32%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior + 0.8944 89.44%
P-glycoprotein inhibitior - 0.7217 72.17%
P-glycoprotein substrate - 0.8246 82.46%
CYP3A4 substrate + 0.6455 64.55%
CYP2C9 substrate - 0.8404 84.04%
CYP2D6 substrate - 0.8509 85.09%
CYP3A4 inhibition - 0.7984 79.84%
CYP2C9 inhibition - 0.8737 87.37%
CYP2C19 inhibition - 0.9339 93.39%
CYP2D6 inhibition - 0.9578 95.78%
CYP1A2 inhibition - 0.9064 90.64%
CYP2C8 inhibition - 0.6614 66.14%
CYP inhibitory promiscuity - 0.9513 95.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6695 66.95%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9102 91.02%
Skin irritation + 0.6158 61.58%
Skin corrosion - 0.9425 94.25%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4249 42.49%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.6225 62.25%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7178 71.78%
Acute Oral Toxicity (c) I 0.7933 79.33%
Estrogen receptor binding + 0.7632 76.32%
Androgen receptor binding + 0.6834 68.34%
Thyroid receptor binding + 0.6057 60.57%
Glucocorticoid receptor binding + 0.7945 79.45%
Aromatase binding + 0.7256 72.56%
PPAR gamma + 0.6617 66.17%
Honey bee toxicity - 0.8982 89.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9963 99.63%

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 93.66% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.60% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.91% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.39% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.96% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.91% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.42% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.54% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.20% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.25% 93.00%

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.
Acanthophyllum subglabrum
Vigna angularis

Cross-Links

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PubChem 15560323
LOTUS LTS0065720
wikiData Q105204541