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6-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-6-ene-2,3-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 456d25b9-62b6-4479-978f-10fd2051352e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-6-ene-2,3-diol
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C(=C)CCC(C(C)(C)O)O)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C(=C)CCC(C(C)(C)O)O)C)C)C
InChI InChI=1S/C30H52O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h20-25,31-33H,1,9-18H2,2-8H3
InChI Key ASMOUVFUKZIYNJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O3
Molecular Weight 460.70 g/mol
Exact Mass 460.39164552 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.70
Atomic LogP (AlogP) 6.50
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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55050-69-6
(3R)-6-[(3S,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-6-ene-2,3-diol

2D Structure

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2D Structure of 6-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-6-ene-2,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9927 99.27%
Caco-2 - 0.6172 61.72%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6159 61.59%
OATP2B1 inhibitior - 0.5741 57.41%
OATP1B1 inhibitior + 0.9248 92.48%
OATP1B3 inhibitior + 0.9229 92.29%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior - 0.6418 64.18%
P-glycoprotein substrate - 0.7529 75.29%
CYP3A4 substrate + 0.6944 69.44%
CYP2C9 substrate - 0.5858 58.58%
CYP2D6 substrate - 0.7545 75.45%
CYP3A4 inhibition - 0.7812 78.12%
CYP2C9 inhibition - 0.8739 87.39%
CYP2C19 inhibition - 0.7442 74.42%
CYP2D6 inhibition - 0.9482 94.82%
CYP1A2 inhibition - 0.9255 92.55%
CYP2C8 inhibition - 0.6069 60.69%
CYP inhibitory promiscuity - 0.7817 78.17%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6942 69.42%
Eye corrosion - 0.9922 99.22%
Eye irritation - 0.9148 91.48%
Skin irritation + 0.5401 54.01%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6649 66.49%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.8073 80.73%
skin sensitisation - 0.5936 59.36%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8598 85.98%
Acute Oral Toxicity (c) I 0.4683 46.83%
Estrogen receptor binding + 0.7089 70.89%
Androgen receptor binding + 0.7728 77.28%
Thyroid receptor binding + 0.6103 61.03%
Glucocorticoid receptor binding + 0.7701 77.01%
Aromatase binding + 0.6516 65.16%
PPAR gamma + 0.5616 56.16%
Honey bee toxicity - 0.6972 69.72%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9941 99.41%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.20% 96.61%
CHEMBL233 P35372 Mu opioid receptor 95.02% 97.93%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.98% 82.69%
CHEMBL4302 P08183 P-glycoprotein 1 94.78% 92.98%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.44% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.82% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.88% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.32% 97.09%
CHEMBL206 P03372 Estrogen receptor alpha 87.31% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 86.73% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.62% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.06% 95.89%
CHEMBL204 P00734 Thrombin 84.84% 96.01%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.43% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.17% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 83.01% 98.10%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 83.00% 95.42%
CHEMBL3920 Q04759 Protein kinase C theta 82.98% 97.69%
CHEMBL240 Q12809 HERG 82.95% 89.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.81% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 81.28% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 81.13% 94.75%
CHEMBL2094135 Q96BI3 Gamma-secretase 80.89% 98.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.53% 99.18%
CHEMBL4581 P52732 Kinesin-like protein 1 80.45% 93.18%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.37% 93.56%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.22% 97.86%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.08% 97.14%

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.
Aglaia odorata

Cross-Links

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PubChem 74933431
LOTUS LTS0014062
wikiData Q104917943