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(3aR,5aR,6S,9S,10aR)-9-ethoxy-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde

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 5ee9fc56-dfd3-4d40-a833-52e1152c9ad6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (3aR,5aR,6S,9S,10aR)-9-ethoxy-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
SMILES (Canonical) CCOC1CC2C3=C(CCC3(CCC2(C(C=C1C=O)OC4C(C(C(CO4)O)O)O)C)C)C(C)C
SMILES (Isomeric) CCO[C@H]1C[C@@H]2C3=C(CC[C@@]3(CC[C@]2([C@H](C=C1C=O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)C)C)C(C)C
InChI InChI=1S/C27H42O7/c1-6-32-20-12-18-22-17(15(2)3)7-8-26(22,4)9-10-27(18,5)21(11-16(20)13-28)34-25-24(31)23(30)19(29)14-33-25/h11,13,15,18-21,23-25,29-31H,6-10,12,14H2,1-5H3/t18-,19-,20+,21+,23+,24-,25+,26-,27-/m1/s1
InChI Key ZQHNREXELVXBCG-FTNJZTBDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H42O7
Molecular Weight 478.60 g/mol
Exact Mass 478.29305367 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 2.91
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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DTXSID101099594
157397-40-5
rel-(3aR,5aR,6S,9S,10aR)-9-Ethoxy-2,3,3a,4,5,5a,6,9,10,10a-decahydro-3a,5a-dimethyl-1-(1-methylethyl)-6-(I(2)-D-xylopyranosyloxy)cyclohept[e]indene-8-carboxaldehyde

2D Structure

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2D Structure of (3aR,5aR,6S,9S,10aR)-9-ethoxy-3a,5a-dimethyl-1-propan-2-yl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9333 93.33%
Caco-2 - 0.6848 68.48%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7798 77.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8088 80.88%
OATP1B3 inhibitior + 0.8777 87.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7776 77.76%
BSEP inhibitior + 0.6822 68.22%
P-glycoprotein inhibitior - 0.5390 53.90%
P-glycoprotein substrate + 0.5118 51.18%
CYP3A4 substrate + 0.6851 68.51%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.8634 86.34%
CYP3A4 inhibition - 0.8871 88.71%
CYP2C9 inhibition - 0.7132 71.32%
CYP2C19 inhibition - 0.7824 78.24%
CYP2D6 inhibition - 0.9209 92.09%
CYP1A2 inhibition - 0.8431 84.31%
CYP2C8 inhibition + 0.4726 47.26%
CYP inhibitory promiscuity - 0.8944 89.44%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6708 67.08%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9566 95.66%
Skin irritation - 0.5442 54.42%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7362 73.62%
Micronuclear - 0.8200 82.00%
Hepatotoxicity + 0.5524 55.24%
skin sensitisation - 0.8810 88.10%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.7559 75.59%
Acute Oral Toxicity (c) III 0.5847 58.47%
Estrogen receptor binding + 0.8106 81.06%
Androgen receptor binding + 0.6081 60.81%
Thyroid receptor binding + 0.5399 53.99%
Glucocorticoid receptor binding + 0.7788 77.88%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.5984 59.84%
Honey bee toxicity - 0.6182 61.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9849 98.49%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.91% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.85% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.25% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 91.84% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.20% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.26% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.48% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.22% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.91% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.13% 97.09%
CHEMBL233 P35372 Mu opioid receptor 81.86% 97.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.44% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.01% 95.89%
CHEMBL5028 O14672 ADAM10 80.63% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.04% 93.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 100915777
LOTUS LTS0234210
wikiData Q105381480