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2-[(E)-2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-4-[(1R)-2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-hydroxyethyl]benzaldehyde

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 cbede495-3841-40ef-90da-dcf650c74a43
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives
IUPAC Name 2-[(E)-2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-4-[(1R)-2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-hydroxyethyl]benzaldehyde
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2CC(C4=CC(=C(C=C4)C=O)C=CC5C6(CCCC(C6CCC57CO7)(C)C)C)O)CO3)C)C
SMILES (Isomeric) C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C[C@H](C4=CC(=C(C=C4)C=O)/C=C/[C@@H]5[C@]6(CCCC([C@@H]6CC[C@@]57CO7)(C)C)C)O)CO3)(C)C
InChI InChI=1S/C39H56O4/c1-34(2)15-7-17-36(5)30(34)13-19-38(24-42-38)32(36)12-11-26-21-27(9-10-28(26)23-40)29(41)22-33-37(6)18-8-16-35(3,4)31(37)14-20-39(33)25-43-39/h9-12,21,23,29-33,41H,7-8,13-20,22,24-25H2,1-6H3/b12-11+/t29-,30+,31+,32-,33-,36+,37+,38-,39-/m1/s1
InChI Key MFOPZWXZVDLCLG-SBQBJNIJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H56O4
Molecular Weight 588.90 g/mol
Exact Mass 588.41786026 g/mol
Topological Polar Surface Area (TPSA) 62.40 Ų
XlogP 8.80
Atomic LogP (AlogP) 8.96
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(E)-2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethenyl]-4-[(1R)-2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]-1-hydroxyethyl]benzaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.7334 73.34%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7412 74.12%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8061 80.61%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9628 96.28%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6449 64.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7958 79.58%
CYP3A4 inhibition - 0.5307 53.07%
CYP2C9 inhibition - 0.7502 75.02%
CYP2C19 inhibition - 0.7141 71.41%
CYP2D6 inhibition - 0.8970 89.70%
CYP1A2 inhibition - 0.7314 73.14%
CYP2C8 inhibition + 0.6479 64.79%
CYP inhibitory promiscuity - 0.8678 86.78%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6711 67.11%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9169 91.69%
Skin irritation - 0.7698 76.98%
Skin corrosion - 0.9607 96.07%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7626 76.26%
Micronuclear - 0.7000 70.00%
Hepatotoxicity - 0.6452 64.52%
skin sensitisation - 0.6676 66.76%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.5632 56.32%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.5945 59.45%
Acute Oral Toxicity (c) III 0.5920 59.20%
Estrogen receptor binding + 0.7723 77.23%
Androgen receptor binding + 0.6800 68.00%
Thyroid receptor binding + 0.6703 67.03%
Glucocorticoid receptor binding + 0.6840 68.40%
Aromatase binding + 0.7500 75.00%
PPAR gamma + 0.5176 51.76%
Honey bee toxicity - 0.7575 75.75%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9868 98.68%

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 99.04% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.24% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.73% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.98% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.69% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.21% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.46% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.55% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.90% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.89% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.62% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.97% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.73% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.53% 93.40%
CHEMBL5028 O14672 ADAM10 81.47% 97.50%

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.
Aframomum sulcatum

Cross-Links

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PubChem 21604870
LOTUS LTS0054706
wikiData Q105162897