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(1S,3aR,5aS,5bR,7aS,9S,11aR,11bS,13aS,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-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 68ca399f-7102-49c6-a78b-6ce093433f1e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3aR,5aS,5bR,7aS,9S,11aR,11bS,13aS,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-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) CC(C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)CO
SMILES (Isomeric) CC(C)[C@@H]1CC[C@@]2([C@H]1[C@@H]3CC[C@H]4[C@]5(CC[C@@H](C([C@H]5CC[C@]4([C@]3(CC2)C)C)(C)C)O)C)CO
InChI InChI=1S/C30H52O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h19-25,31-32H,8-18H2,1-7H3/t20-,21-,22+,23-,24-,25+,27-,28-,29+,30-/m0/s1
InChI Key JZZMDHQYBFQRMW-ALJGSVHGSA-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 8.30
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 (1S,3aR,5aS,5bR,7aS,9S,11aR,11bS,13aS,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-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 + 0.9960 99.60%
Caco-2 - 0.5661 56.61%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5504 55.04%
OATP2B1 inhibitior - 0.5846 58.46%
OATP1B1 inhibitior + 0.9307 93.07%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7042 70.42%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.8295 82.95%
P-glycoprotein substrate - 0.7756 77.56%
CYP3A4 substrate + 0.6663 66.63%
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 - 0.6862 68.62%
CYP inhibitory promiscuity - 0.8151 81.51%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7007 70.07%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.8314 83.14%
Skin irritation - 0.6655 66.55%
Skin corrosion - 0.9691 96.91%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5596 55.96%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.6915 69.15%
skin sensitisation - 0.6530 65.30%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8273 82.73%
Acute Oral Toxicity (c) III 0.8228 82.28%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding + 0.7698 76.98%
Thyroid receptor binding + 0.6184 61.84%
Glucocorticoid receptor binding + 0.7636 76.36%
Aromatase binding + 0.7059 70.59%
PPAR gamma - 0.4892 48.92%
Honey bee toxicity - 0.7503 75.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
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
CHEMBL204 P00734 Thrombin 96.32% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.48% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 93.23% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.61% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.75% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.09% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.13% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.40% 95.89%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.69% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.07% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.45% 82.69%
CHEMBL2996 Q05655 Protein kinase C delta 86.33% 97.79%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.56% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.14% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 84.94% 95.00%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.63% 99.17%
CHEMBL4302 P08183 P-glycoprotein 1 84.62% 92.98%
CHEMBL226 P30542 Adenosine A1 receptor 84.51% 95.93%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 84.31% 87.16%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.81% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.24% 95.89%
CHEMBL2885 P07451 Carbonic anhydrase III 82.29% 87.45%
CHEMBL237 P41145 Kappa opioid receptor 81.83% 98.10%
CHEMBL221 P23219 Cyclooxygenase-1 80.91% 90.17%

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.
Strychnos potatorum

Cross-Links

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PubChem 162931122
LOTUS LTS0064834
wikiData Q105137743