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(1R,3aR,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-6,9-diol

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 509ca408-428d-4852-8a6e-384900eed433
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aR,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-6,9-diol
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CC(C4(C3(CC2)C)C)O)(C)C)O)C)C
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]5C[C@@H]([C@]4([C@@]3(CC2)C)C)O)(C)C)O)C)C
InChI InChI=1S/C30H50O2/c1-18(2)19-11-13-27(5)15-16-29(7)20(25(19)27)9-10-21-28(6)14-12-23(31)26(3,4)22(28)17-24(32)30(21,29)8/h19-25,31-32H,1,9-17H2,2-8H3/t19-,20+,21+,22-,23-,24-,25+,27+,28+,29+,30-/m0/s1
InChI Key PJBFZQDIPOPUJJ-AULKONHESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50O2
Molecular Weight 442.70 g/mol
Exact Mass 442.381080833 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.50
Atomic LogP (AlogP) 7.00
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aR,5aR,5bR,6S,7aR,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-6,9-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 - 0.5878 58.78%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4940 49.40%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.9167 91.67%
OATP1B3 inhibitior - 0.2792 27.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6280 62.80%
P-glycoprotein inhibitior - 0.7991 79.91%
P-glycoprotein substrate - 0.7347 73.47%
CYP3A4 substrate + 0.6710 67.10%
CYP2C9 substrate - 0.6499 64.99%
CYP2D6 substrate - 0.6843 68.43%
CYP3A4 inhibition - 0.8394 83.94%
CYP2C9 inhibition - 0.9092 90.92%
CYP2C19 inhibition - 0.7881 78.81%
CYP2D6 inhibition - 0.9462 94.62%
CYP1A2 inhibition - 0.8258 82.58%
CYP2C8 inhibition - 0.5862 58.62%
CYP inhibitory promiscuity - 0.7013 70.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5691 56.91%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9058 90.58%
Skin irritation + 0.5722 57.22%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4043 40.43%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation + 0.5639 56.39%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7161 71.61%
Acute Oral Toxicity (c) III 0.5475 54.75%
Estrogen receptor binding + 0.7688 76.88%
Androgen receptor binding + 0.7384 73.84%
Thyroid receptor binding + 0.6153 61.53%
Glucocorticoid receptor binding + 0.7643 76.43%
Aromatase binding + 0.6987 69.87%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6533 65.33%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9925 99.25%

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
CHEMBL206 P03372 Estrogen receptor alpha 94.50% 97.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.79% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.78% 97.25%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 92.70% 95.58%
CHEMBL2996 Q05655 Protein kinase C delta 92.33% 97.79%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 90.83% 95.42%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.75% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.37% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.35% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 87.79% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.60% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.44% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 87.33% 95.38%
CHEMBL233 P35372 Mu opioid receptor 87.12% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.82% 82.69%
CHEMBL237 P41145 Kappa opioid receptor 83.32% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.54% 95.89%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.48% 98.99%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.45% 92.86%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.36% 97.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.56% 96.95%
CHEMBL2581 P07339 Cathepsin D 80.46% 98.95%

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.
Celastrus hindsii
Cucumis melo
Salvia pratensis

Cross-Links

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PubChem 21672679
LOTUS LTS0107578
wikiData Q104389591