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methyl 3-[(1R,1'S,3aS,4R,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate

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 9086747b-a84b-4701-ae24-19ac664e61fe
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name methyl 3-[(1R,1'S,3aS,4R,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate
SMILES (Canonical) CC1=CC(=CC(C)C2(CCC(=C)C23CCC4C3=CCC(C4(C)CCC(=O)OC)C(=C)C)C)OC1=O
SMILES (Isomeric) CC1=C/C(=C/[C@@H](C)[C@@]2(CCC(=C)[C@]23CC[C@@H]4C3=CC[C@H]([C@@]4(C)CCC(=O)OC)C(=C)C)C)/OC1=O
InChI InChI=1S/C31H42O4/c1-19(2)24-9-10-26-25(29(24,6)14-13-27(32)34-8)12-16-31(26)21(4)11-15-30(31,7)22(5)18-23-17-20(3)28(33)35-23/h10,17-18,22,24-25H,1,4,9,11-16H2,2-3,5-8H3/b23-18-/t22-,24+,25-,29-,30+,31+/m1/s1
InChI Key SCFQRFXFMHGBPY-HQBSWPHKSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O4
Molecular Weight 478.70 g/mol
Exact Mass 478.30830982 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 7.10
Atomic LogP (AlogP) 7.24
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 3-[(1R,1'S,3aS,4R,5S)-1',4-dimethyl-3'-methylidene-1'-[(1Z,2R)-1-(4-methyl-5-oxofuran-2-ylidene)propan-2-yl]-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-2H-indene-1,2'-cyclopentane]-4-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.5602 56.02%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7079 70.79%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8028 80.28%
OATP1B3 inhibitior + 0.8474 84.74%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9736 97.36%
P-glycoprotein inhibitior + 0.8743 87.43%
P-glycoprotein substrate + 0.5631 56.31%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8904 89.04%
CYP3A4 inhibition - 0.5592 55.92%
CYP2C9 inhibition - 0.8646 86.46%
CYP2C19 inhibition - 0.8288 82.88%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.5634 56.34%
CYP2C8 inhibition + 0.6581 65.81%
CYP inhibitory promiscuity - 0.8377 83.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6466 64.66%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.5527 55.27%
Skin corrosion - 0.9325 93.25%
Ames mutagenesis - 0.7124 71.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8324 83.24%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.5070 50.70%
skin sensitisation - 0.7818 78.18%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5302 53.02%
Acute Oral Toxicity (c) III 0.6820 68.20%
Estrogen receptor binding + 0.7053 70.53%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding + 0.6472 64.72%
Glucocorticoid receptor binding + 0.8352 83.52%
Aromatase binding + 0.7590 75.90%
PPAR gamma + 0.7229 72.29%
Honey bee toxicity - 0.7127 71.27%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.63% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.87% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.48% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.79% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 91.98% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.05% 98.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.32% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.36% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 88.35% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.22% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.45% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.75% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.12% 95.89%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.57% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.13% 92.62%
CHEMBL5028 O14672 ADAM10 84.26% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.14% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 83.71% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.52% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.60% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.93% 93.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.84% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.09% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.96% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.65% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.31% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.28% 90.71%

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.
Abies sachalinensis

Cross-Links

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PubChem 162887931
LOTUS LTS0141881
wikiData Q105250085