[7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate

Details

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Internal ID 75541b0a-b8f5-4cc3-a065-3902fd5d25ca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
IUPAC Name [7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate
SMILES (Canonical) CC1C(C(C2(C(C1(CCC3=COC=C3)C=O)CCC4C2(O4)C)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1C(C(C2(C(C1(CCC3=COC=C3)C=O)CCC4C2(O4)C)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C24H32O7/c1-14-20(29-15(2)26)21(30-16(3)27)22(4)18(6-7-19-23(22,5)31-19)24(14,13-25)10-8-17-9-11-28-12-17/h9,11-14,18-21H,6-8,10H2,1-5H3
InChI Key MVCYEWVSYKXFAG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H32O7
Molecular Weight 432.50 g/mol
Exact Mass 432.21480336 g/mol
Topological Polar Surface Area (TPSA) 95.30 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.48
H-Bond Acceptor 7
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 [7-acetyloxy-4-formyl-4-[2-(furan-3-yl)ethyl]-5,7a,7b-trimethyl-2,3,3a,5,6,7-hexahydro-1aH-naphtho[1,2-b]oxiren-6-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9797 97.97%
Caco-2 - 0.5463 54.63%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.7177 71.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3200 32.00%
OATP1B3 inhibitior + 0.9405 94.05%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8054 80.54%
P-glycoprotein inhibitior + 0.7018 70.18%
P-glycoprotein substrate - 0.5720 57.20%
CYP3A4 substrate + 0.6542 65.42%
CYP2C9 substrate - 0.7914 79.14%
CYP2D6 substrate - 0.8319 83.19%
CYP3A4 inhibition - 0.6748 67.48%
CYP2C9 inhibition - 0.8183 81.83%
CYP2C19 inhibition - 0.6992 69.92%
CYP2D6 inhibition - 0.9472 94.72%
CYP1A2 inhibition - 0.7994 79.94%
CYP2C8 inhibition + 0.6174 61.74%
CYP inhibitory promiscuity - 0.8428 84.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9461 94.61%
Skin irritation - 0.6945 69.45%
Skin corrosion - 0.8809 88.09%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8859 88.59%
Micronuclear - 0.6641 66.41%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.6873 68.73%
Acute Oral Toxicity (c) III 0.4758 47.58%
Estrogen receptor binding + 0.8637 86.37%
Androgen receptor binding + 0.6986 69.86%
Thyroid receptor binding + 0.6545 65.45%
Glucocorticoid receptor binding + 0.7792 77.92%
Aromatase binding + 0.6713 67.13%
PPAR gamma + 0.7008 70.08%
Honey bee toxicity - 0.7710 77.10%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9871 98.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.31% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.64% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.91% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.14% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.14% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.37% 94.80%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.63% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 86.28% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.11% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.92% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.18% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.65% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.49% 97.28%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.49% 95.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.39% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.02% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.64% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.11% 94.00%

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.
Croton eluteria

Cross-Links

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PubChem 162872761
LOTUS LTS0020000
wikiData Q105172936