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1-(1-Hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-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 8fe6411d-f9ac-43ab-beae-785402ab22f4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 1-(1-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
SMILES (Canonical) CC(CO)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
SMILES (Isomeric) CC(CO)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
InChI InChI=1S/C30H52O2/c1-19(18-31)20-10-13-27(4)16-17-29(6)21(25(20)27)8-9-23-28(5)14-12-24(32)26(2,3)22(28)11-15-30(23,29)7/h19-25,31-32H,8-18H2,1-7H3
InChI Key JUBUMMPZVPLSDN-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 8.70
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 1-(1-Hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-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 + 0.9960 99.60%
Caco-2 - 0.5899 58.99%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5504 55.04%
OATP2B1 inhibitior - 0.5817 58.17%
OATP1B1 inhibitior + 0.9252 92.52%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior - 0.5310 53.10%
P-glycoprotein inhibitior - 0.7905 79.05%
P-glycoprotein substrate - 0.8276 82.76%
CYP3A4 substrate + 0.6673 66.73%
CYP2C9 substrate - 0.6248 62.48%
CYP2D6 substrate - 0.6942 69.42%
CYP3A4 inhibition - 0.8842 88.42%
CYP2C9 inhibition - 0.8112 81.12%
CYP2C19 inhibition - 0.8986 89.86%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.5932 59.32%
CYP2C8 inhibition - 0.7184 71.84%
CYP inhibitory promiscuity - 0.8151 81.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7007 70.07%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9058 90.58%
Skin irritation - 0.6655 66.55%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4943 49.43%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.7986 79.86%
skin sensitisation - 0.6530 65.30%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7255 72.55%
Acute Oral Toxicity (c) III 0.8228 82.28%
Estrogen receptor binding + 0.7708 77.08%
Androgen receptor binding + 0.7719 77.19%
Thyroid receptor binding + 0.6085 60.85%
Glucocorticoid receptor binding + 0.8004 80.04%
Aromatase binding + 0.6983 69.83%
PPAR gamma + 0.5218 52.18%
Honey bee toxicity - 0.7027 70.27%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8992 89.92%

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 95.36% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.02% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 92.14% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.10% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.63% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.52% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.33% 96.61%
CHEMBL204 P00734 Thrombin 89.91% 96.01%
CHEMBL237 P41145 Kappa opioid receptor 89.50% 98.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.99% 82.69%
CHEMBL2581 P07339 Cathepsin D 88.31% 98.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.22% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.05% 95.89%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 87.56% 95.42%
CHEMBL2996 Q05655 Protein kinase C delta 87.21% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.89% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.70% 91.03%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.58% 96.38%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.05% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.15% 98.05%
CHEMBL226 P30542 Adenosine A1 receptor 81.96% 95.93%
CHEMBL4302 P08183 P-glycoprotein 1 81.90% 92.98%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.71% 92.86%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.30% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.47% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.46% 97.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.35% 89.05%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.24% 88.81%

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.
Gymnosporia wallichiana

Cross-Links

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PubChem 20589381
LOTUS LTS0269336
wikiData Q105135134