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methyl (1S,2S,4R,7S,8S,10S,11S,15R,16R)-4,10-dihydroxy-2,7,11,16-tetramethyl-15-[(1S)-4-oxo-3-propan-2-ylcyclopent-2-en-1-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-ene-7-carboxylate

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 4bb51dfc-3a6d-4588-80e7-451c4893e38f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name methyl (1S,2S,4R,7S,8S,10S,11S,15R,16R)-4,10-dihydroxy-2,7,11,16-tetramethyl-15-[(1S)-4-oxo-3-propan-2-ylcyclopent-2-en-1-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-ene-7-carboxylate
SMILES (Canonical) CC(C)C1=CC(CC1=O)C2CC=C3C2(CCC4C3(C(CC5C4(CC(OCC5(C)C(=O)OC)O)C)O)C)C
SMILES (Isomeric) CC(C)C1=C[C@H](CC1=O)[C@H]2CC=C3[C@@]2(CC[C@@H]4[C@@]3([C@H](C[C@H]5[C@]4(C[C@@H](OC[C@@]5(C)C(=O)OC)O)C)O)C)C
InChI InChI=1S/C31H46O6/c1-17(2)19-12-18(13-21(19)32)20-8-9-22-28(20,3)11-10-23-29(4)15-26(34)37-16-30(5,27(35)36-7)24(29)14-25(33)31(22,23)6/h9,12,17-18,20,23-26,33-34H,8,10-11,13-16H2,1-7H3/t18-,20-,23+,24+,25+,26-,28-,29+,30-,31-/m1/s1
InChI Key IDMWOHXJYNRHRH-ISGJTBJZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H46O6
Molecular Weight 514.70 g/mol
Exact Mass 514.32943918 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.83
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,2S,4R,7S,8S,10S,11S,15R,16R)-4,10-dihydroxy-2,7,11,16-tetramethyl-15-[(1S)-4-oxo-3-propan-2-ylcyclopent-2-en-1-yl]-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-12-ene-7-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9911 99.11%
Caco-2 - 0.6679 66.79%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8641 86.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8601 86.01%
OATP1B3 inhibitior + 0.9455 94.55%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7907 79.07%
BSEP inhibitior + 0.8390 83.90%
P-glycoprotein inhibitior + 0.6985 69.85%
P-glycoprotein substrate + 0.5851 58.51%
CYP3A4 substrate + 0.7359 73.59%
CYP2C9 substrate - 0.7853 78.53%
CYP2D6 substrate - 0.8989 89.89%
CYP3A4 inhibition - 0.8098 80.98%
CYP2C9 inhibition - 0.6377 63.77%
CYP2C19 inhibition - 0.8663 86.63%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.7296 72.96%
CYP2C8 inhibition + 0.5423 54.23%
CYP inhibitory promiscuity - 0.9141 91.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5896 58.96%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9383 93.83%
Skin irritation - 0.5899 58.99%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6969 69.69%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8659 86.59%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7652 76.52%
Acute Oral Toxicity (c) I 0.4680 46.80%
Estrogen receptor binding + 0.7739 77.39%
Androgen receptor binding + 0.6975 69.75%
Thyroid receptor binding + 0.5396 53.96%
Glucocorticoid receptor binding + 0.7457 74.57%
Aromatase binding + 0.6937 69.37%
PPAR gamma + 0.6132 61.32%
Honey bee toxicity - 0.6501 65.01%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9923 99.23%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.59% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.27% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.39% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.35% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 90.86% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.28% 85.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.29% 89.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.26% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.99% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.75% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.75% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.32% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.09% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.87% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 86.77% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.10% 89.05%
CHEMBL5028 O14672 ADAM10 84.85% 97.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.77% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.70% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.89% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.32% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.38% 92.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.12% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.50% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.95% 100.00%
CHEMBL4072 P07858 Cathepsin B 80.61% 93.67%

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.
Dysoxylum acutangulum

Cross-Links

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PubChem 162898741
LOTUS LTS0093431
wikiData Q105111425