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8-(Hydroxymethyl)-3a,5a,5b,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 71eaba47-ba87-4ab7-a865-a474a6f69a90
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 8-(hydroxymethyl)-3a,5a,5b,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52O2/c1-19(2)20-10-13-26(3)16-17-29(6)21(25(20)26)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h19-25,31-32H,8-18H2,1-7H3
InChI Key ALNSIZVEYJINHW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O2
Molecular Weight 444.70 g/mol
Exact Mass 444.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 9.30
Atomic LogP (AlogP) 7.08
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(Hydroxymethyl)-3a,5a,5b,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9902 99.02%
Caco-2 - 0.5680 56.80%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5551 55.51%
OATP2B1 inhibitior - 0.5823 58.23%
OATP1B1 inhibitior + 0.9294 92.94%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7359 73.59%
BSEP inhibitior - 0.5095 50.95%
P-glycoprotein inhibitior - 0.7675 76.75%
P-glycoprotein substrate - 0.7562 75.62%
CYP3A4 substrate + 0.6639 66.39%
CYP2C9 substrate - 0.6248 62.48%
CYP2D6 substrate - 0.6942 69.42%
CYP3A4 inhibition - 0.9404 94.04%
CYP2C9 inhibition - 0.7303 73.03%
CYP2C19 inhibition - 0.8378 83.78%
CYP2D6 inhibition - 0.9522 95.22%
CYP1A2 inhibition - 0.6076 60.76%
CYP2C8 inhibition - 0.7232 72.32%
CYP inhibitory promiscuity - 0.8337 83.37%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6859 68.59%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.8718 87.18%
Skin irritation - 0.6501 65.01%
Skin corrosion - 0.9585 95.85%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4759 47.59%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6790 67.90%
skin sensitisation - 0.7455 74.55%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6029 60.29%
Acute Oral Toxicity (c) III 0.7184 71.84%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.7816 78.16%
Thyroid receptor binding + 0.6067 60.67%
Glucocorticoid receptor binding + 0.7736 77.36%
Aromatase binding + 0.7084 70.84%
PPAR gamma + 0.5570 55.70%
Honey bee toxicity - 0.7612 76.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8634 86.34%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.26% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.60% 94.45%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 94.97% 87.16%
CHEMBL1937 Q92769 Histone deacetylase 2 93.11% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.38% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.77% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.76% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.13% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.70% 96.61%
CHEMBL237 P41145 Kappa opioid receptor 87.53% 98.10%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.34% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.35% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.11% 91.03%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.57% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.54% 95.58%
CHEMBL204 P00734 Thrombin 84.44% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 83.96% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.76% 91.24%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.55% 97.50%
CHEMBL4302 P08183 P-glycoprotein 1 83.39% 92.98%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.48% 95.89%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 82.29% 91.83%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.03% 99.17%
CHEMBL2885 P07451 Carbonic anhydrase III 81.44% 87.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.39% 92.88%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.35% 99.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.06% 95.71%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 80.38% 96.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.29% 98.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.06% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 78003381
LOTUS LTS0092189
wikiData Q104914241