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methyl (2S)-3-[(1R,2S,4aS,4bR,6aR,10aS,10bS,12aS)-2-ethyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]-2-methylpropanoate

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 3a5e4a6c-3872-42a8-aee7-c889fe809546
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name methyl (2S)-3-[(1R,2S,4aS,4bR,6aR,10aS,10bS,12aS)-2-ethyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]-2-methylpropanoate
SMILES (Canonical) CCC1(CCC2C(C1CC(C)C(=O)OC)(CCC3(C2(CCC4(C3CC(CC4)(C)C)C)C)C)C)C
SMILES (Isomeric) CC[C@]1(CC[C@H]2[C@]([C@@H]1C[C@H](C)C(=O)OC)(CC[C@@]3([C@@]2(CC[C@@]4([C@@H]3CC(CC4)(C)C)C)C)C)C)C
InChI InChI=1S/C32H56O2/c1-11-28(5)13-12-23-30(7,24(28)20-22(2)26(33)34-10)17-19-32(9)25-21-27(3,4)14-15-29(25,6)16-18-31(23,32)8/h22-25H,11-21H2,1-10H3/t22-,23-,24+,25-,28-,29+,30+,31+,32-/m0/s1
InChI Key HQIIZUWGYRMROP-WZJKKHAESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H56O2
Molecular Weight 472.80 g/mol
Exact Mass 472.42803102 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 11.20
Atomic LogP (AlogP) 9.07
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S)-3-[(1R,2S,4aS,4bR,6aR,10aS,10bS,12aS)-2-ethyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]-2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4494 44.94%
OATP2B1 inhibitior - 0.7194 71.94%
OATP1B1 inhibitior + 0.8900 89.00%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8039 80.39%
P-glycoprotein inhibitior - 0.5436 54.36%
P-glycoprotein substrate - 0.6787 67.87%
CYP3A4 substrate + 0.6484 64.84%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8507 85.07%
CYP3A4 inhibition - 0.9298 92.98%
CYP2C9 inhibition - 0.6798 67.98%
CYP2C19 inhibition - 0.6919 69.19%
CYP2D6 inhibition - 0.9298 92.98%
CYP1A2 inhibition - 0.8369 83.69%
CYP2C8 inhibition - 0.6197 61.97%
CYP inhibitory promiscuity - 0.7281 72.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7520 75.20%
Carcinogenicity (trinary) Non-required 0.5974 59.74%
Eye corrosion - 0.9259 92.59%
Eye irritation - 0.8258 82.58%
Skin irritation - 0.8180 81.80%
Skin corrosion - 0.9895 98.95%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6634 66.34%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.8440 84.40%
skin sensitisation - 0.5499 54.99%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity - 0.7281 72.81%
Acute Oral Toxicity (c) III 0.6569 65.69%
Estrogen receptor binding + 0.7863 78.63%
Androgen receptor binding + 0.6685 66.85%
Thyroid receptor binding + 0.6380 63.80%
Glucocorticoid receptor binding + 0.7335 73.35%
Aromatase binding + 0.7164 71.64%
PPAR gamma + 0.6137 61.37%
Honey bee toxicity - 0.8292 82.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9966 99.66%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.26% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.46% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.96% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.87% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.06% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.46% 95.17%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 89.66% 99.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.20% 82.69%
CHEMBL2094135 Q96BI3 Gamma-secretase 88.06% 98.05%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.97% 94.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.97% 95.71%
CHEMBL2581 P07339 Cathepsin D 87.21% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.67% 92.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.34% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.75% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 84.40% 92.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.79% 97.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.62% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.44% 100.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.71% 97.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.90% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.76% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 80.99% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.74% 95.89%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.36% 88.81%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.02% 95.89%

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.
Drypetes gossweileri

Cross-Links

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PubChem 163046747
LOTUS LTS0010478
wikiData Q105032257