4,4,6a,6b,10,10,12a,14b-Octamethyl-1,2,3,4a,5,6,6a,7,9,11,12,13,14,14a-tetradecahydropicen-3-ol

Details

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Internal ID e0bb67d6-4185-4f2b-881a-e2126eb41e74
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
IUPAC Name 4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,9,11,12,13,14,14a-tetradecahydropicen-3-ol
SMILES (Canonical) CC1(CCC2(C3CCC4C5(CCC(C(C5CCC4(C3(CC=C2C1)C)C)(C)C)O)C)C)C
SMILES (Isomeric) CC1(CCC2(C3CCC4C5(CCC(C(C5CCC4(C3(CC=C2C1)C)C)(C)C)O)C)C)C
InChI InChI=1S/C30H50O/c1-25(2)17-18-27(5)20(19-25)11-15-29(7)22(27)9-10-23-28(6)14-13-24(31)26(3,4)21(28)12-16-30(23,29)8/h11,21-24,31H,9-10,12-19H2,1-8H3
InChI Key YBYPZRUPFJPZSU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O
Molecular Weight 426.70 g/mol
Exact Mass 426.386166214 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 9.10
Atomic LogP (AlogP) 8.17
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,4,6a,6b,10,10,12a,14b-Octamethyl-1,2,3,4a,5,6,6a,7,9,11,12,13,14,14a-tetradecahydropicen-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.6356 63.56%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5374 53.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9380 93.80%
OATP1B3 inhibitior + 0.9680 96.80%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8158 81.58%
P-glycoprotein inhibitior - 0.7264 72.64%
P-glycoprotein substrate - 0.8884 88.84%
CYP3A4 substrate + 0.6461 64.61%
CYP2C9 substrate - 0.6165 61.65%
CYP2D6 substrate - 0.7040 70.40%
CYP3A4 inhibition - 0.8699 86.99%
CYP2C9 inhibition - 0.7983 79.83%
CYP2C19 inhibition - 0.6636 66.36%
CYP2D6 inhibition - 0.9399 93.99%
CYP1A2 inhibition - 0.8575 85.75%
CYP2C8 inhibition - 0.6034 60.34%
CYP inhibitory promiscuity - 0.7882 78.82%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5745 57.45%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9174 91.74%
Skin irritation + 0.6645 66.45%
Skin corrosion - 0.9471 94.71%
Ames mutagenesis - 0.8800 88.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4053 40.53%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation + 0.6420 64.20%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.8455 84.55%
Acute Oral Toxicity (c) III 0.8299 82.99%
Estrogen receptor binding + 0.8006 80.06%
Androgen receptor binding + 0.6481 64.81%
Thyroid receptor binding + 0.6808 68.08%
Glucocorticoid receptor binding + 0.8001 80.01%
Aromatase binding + 0.7728 77.28%
PPAR gamma + 0.5741 57.41%
Honey bee toxicity - 0.8217 82.17%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9875 98.75%

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 95.00% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.74% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.55% 90.17%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.31% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.21% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.94% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 85.72% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.48% 95.89%
CHEMBL2581 P07339 Cathepsin D 85.27% 98.95%
CHEMBL1871 P10275 Androgen Receptor 83.18% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.35% 95.56%

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.
Gentiana scabra

Cross-Links

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PubChem 14831161
LOTUS LTS0034125
wikiData Q105346122