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(1R,3aR,5aR,5bR,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-12-(3-methylbut-2-enoxy)-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-9,13-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 585fd03f-1db5-4b89-8cf0-4ce8ea26119e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aR,5aR,5bR,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-12-(3-methylbut-2-enoxy)-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-9,13-diol
SMILES (Canonical) CC(=CCOC1C(C2C3C(CCC3(CCC2(C4(C1C5(CCC(C(C5CC4)(C)C)O)C)C)C)C)C(=C)C)O)C
SMILES (Isomeric) CC(=CCOC1[C@@H]2[C@]3(CC[C@@H](C(C3CC[C@]2([C@@]4(CC[C@]5(CC[C@H]([C@@H]5[C@H]4C1O)C(=C)C)C)C)C)(C)C)O)C)C
InChI InChI=1S/C35H58O3/c1-21(2)14-20-38-29-28(37)27-26-23(22(3)4)11-15-32(26,7)18-19-34(27,9)35(10)17-12-24-31(5,6)25(36)13-16-33(24,8)30(29)35/h14,23-30,36-37H,3,11-13,15-20H2,1-2,4-10H3/t23-,24?,25-,26+,27-,28?,29?,30+,32+,33-,34+,35+/m0/s1
InChI Key BOTQDELCOMXUBC-DBGJPECESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H58O3
Molecular Weight 526.80 g/mol
Exact Mass 526.43859571 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 9.60
Atomic LogP (AlogP) 7.96
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aR,5aR,5bR,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-12-(3-methylbut-2-enoxy)-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-9,13-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9948 99.48%
Caco-2 - 0.6546 65.46%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7159 71.59%
OATP2B1 inhibitior - 0.5722 57.22%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior + 0.9554 95.54%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6426 64.26%
BSEP inhibitior + 0.8332 83.32%
P-glycoprotein inhibitior - 0.5499 54.99%
P-glycoprotein substrate - 0.6960 69.60%
CYP3A4 substrate + 0.6798 67.98%
CYP2C9 substrate - 0.6284 62.84%
CYP2D6 substrate - 0.7010 70.10%
CYP3A4 inhibition - 0.7886 78.86%
CYP2C9 inhibition - 0.7793 77.93%
CYP2C19 inhibition - 0.8202 82.02%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8948 89.48%
CYP2C8 inhibition + 0.5317 53.17%
CYP inhibitory promiscuity - 0.6772 67.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6752 67.52%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.5635 56.35%
Skin corrosion - 0.9591 95.91%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4585 45.85%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7851 78.51%
skin sensitisation - 0.7419 74.19%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6846 68.46%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding + 0.6974 69.74%
Androgen receptor binding + 0.7138 71.38%
Thyroid receptor binding + 0.5707 57.07%
Glucocorticoid receptor binding + 0.6884 68.84%
Aromatase binding + 0.7720 77.20%
PPAR gamma + 0.6665 66.65%
Honey bee toxicity - 0.6364 63.64%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
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
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.50% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.14% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.27% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.90% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.97% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.88% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.71% 91.11%
CHEMBL233 P35372 Mu opioid receptor 87.64% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.52% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.98% 100.00%
CHEMBL2581 P07339 Cathepsin D 84.68% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.00% 92.94%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.17% 92.62%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.91% 89.05%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.39% 97.28%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.52% 96.61%
CHEMBL3524 P56524 Histone deacetylase 4 80.23% 92.97%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.21% 98.99%

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 163185032
LOTUS LTS0200303
wikiData Q104939686