4a,9-Bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol

Details

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Internal ID 59ceb148-6a56-4c6a-90d8-5d5c8e9129b7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)O)C)C)(C)CO)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC1O)CO)O)C)C)(C)CO)O)C)C
InChI InChI=1S/C30H50O5/c1-25(2)13-19-18-7-8-21-26(3)11-10-22(33)27(4,16-31)20(26)9-12-28(21,5)29(18,6)14-24(35)30(19,17-32)15-23(25)34/h7,19-24,31-35H,8-17H2,1-6H3
InChI Key SIBYGGBNBRCVQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O5
Molecular Weight 490.70 g/mol
Exact Mass 490.36582469 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 4.06
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 4a,9-Bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9798 97.98%
Caco-2 - 0.5974 59.74%
Blood Brain Barrier + 0.6885 68.85%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6316 63.16%
OATP2B1 inhibitior - 0.7166 71.66%
OATP1B1 inhibitior + 0.9113 91.13%
OATP1B3 inhibitior - 0.2145 21.45%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5767 57.67%
BSEP inhibitior + 0.6778 67.78%
P-glycoprotein inhibitior - 0.8005 80.05%
P-glycoprotein substrate - 0.7355 73.55%
CYP3A4 substrate + 0.6693 66.93%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7222 72.22%
CYP3A4 inhibition - 0.8689 86.89%
CYP2C9 inhibition - 0.8890 88.90%
CYP2C19 inhibition - 0.8714 87.14%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.9060 90.60%
CYP2C8 inhibition + 0.4486 44.86%
CYP inhibitory promiscuity - 0.8687 86.87%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6982 69.82%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9294 92.94%
Skin irritation - 0.6535 65.35%
Skin corrosion - 0.9603 96.03%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3959 39.59%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.7375 73.75%
skin sensitisation - 0.8012 80.12%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.5703 57.03%
Acute Oral Toxicity (c) III 0.7378 73.78%
Estrogen receptor binding + 0.8036 80.36%
Androgen receptor binding + 0.7118 71.18%
Thyroid receptor binding + 0.5729 57.29%
Glucocorticoid receptor binding + 0.7699 76.99%
Aromatase binding + 0.6678 66.78%
PPAR gamma + 0.5781 57.81%
Honey bee toxicity - 0.8482 84.82%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9662 96.62%

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 94.61% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.01% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.17% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.62% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.86% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.11% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.89% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 83.70% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.94% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.37% 97.25%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.04% 95.50%

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.
Gymnema sylvestre

Cross-Links

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PubChem 15560301
LOTUS LTS0190469
wikiData Q105253615