7,8,16-Trihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid

Details

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Internal ID 40ec7b9b-798b-4a66-904d-26d21eaa7f6d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7,8,16-trihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC34CC3(C2C1(C)O)C=CC5C4(CCC6C5(CC(C(C6(C)CO)O)O)C)C)C(=O)O
SMILES (Isomeric) CC1CCC2(CCC34CC3(C2C1(C)O)C=CC5C4(CCC6C5(CC(C(C6(C)CO)O)O)C)C)C(=O)O
InChI InChI=1S/C30H46O6/c1-17-6-10-28(23(34)35)12-13-30-15-29(30,22(28)27(17,5)36)11-8-20-24(2)14-18(32)21(33)25(3,16-31)19(24)7-9-26(20,30)4/h8,11,17-22,31-33,36H,6-7,9-10,12-16H2,1-5H3,(H,34,35)
InChI Key GCZOSJDKEOTOHQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O6
Molecular Weight 502.70 g/mol
Exact Mass 502.32943918 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.76
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8,16-Trihydroxy-6-(hydroxymethyl)-2,6,10,16,17-pentamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricos-12-ene-20-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 + 0.9209 92.09%
Caco-2 - 0.6690 66.90%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7419 74.19%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8466 84.66%
OATP1B3 inhibitior + 0.8091 80.91%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7173 71.73%
BSEP inhibitior + 0.7579 75.79%
P-glycoprotein inhibitior - 0.7150 71.50%
P-glycoprotein substrate - 0.5567 55.67%
CYP3A4 substrate + 0.6787 67.87%
CYP2C9 substrate - 0.8095 80.95%
CYP2D6 substrate - 0.8621 86.21%
CYP3A4 inhibition - 0.7965 79.65%
CYP2C9 inhibition - 0.7603 76.03%
CYP2C19 inhibition - 0.8449 84.49%
CYP2D6 inhibition - 0.9504 95.04%
CYP1A2 inhibition - 0.7949 79.49%
CYP2C8 inhibition + 0.4878 48.78%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7517 75.17%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9413 94.13%
Skin irritation - 0.5629 56.29%
Skin corrosion - 0.9544 95.44%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5732 57.32%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.5510 55.10%
Acute Oral Toxicity (c) III 0.6339 63.39%
Estrogen receptor binding + 0.7355 73.55%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding + 0.5661 56.61%
Glucocorticoid receptor binding + 0.7125 71.25%
Aromatase binding + 0.7045 70.45%
PPAR gamma + 0.6121 61.21%
Honey bee toxicity - 0.8917 89.17%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.9749 97.49%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.22% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.49% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.02% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.04% 96.90%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.65% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.57% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.20% 95.50%
CHEMBL5028 O14672 ADAM10 80.75% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.00% 95.93%

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.
Planchonella duclitan

Cross-Links

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PubChem 162852298
LOTUS LTS0067318
wikiData Q105006586