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Huptremule D

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 bac67bc7-0a16-4321-a395-07458301f5aa
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives
IUPAC Name (1R,9R,13E)-1-[[(6S,6aS,7R)-3a,7-dihydroxy-6,8,8-trimethyl-1,3,4,5,6,6a,7,9-octahydroazuleno[4,5-c]furan-3-yl]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
SMILES (Canonical) CC=C1C2CC3=C(C1(CC(=C2)C)NC4C5(CCC(C6C(C(CC6=C5CO4)(C)C)O)C)O)C=CC(=O)N3
SMILES (Isomeric) C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)NC4C5(CC[C@@H]([C@@H]6[C@H](C(CC6=C5CO4)(C)C)O)C)O)C=CC(=O)N3
InChI InChI=1S/C30H40N2O4/c1-6-20-18-11-16(2)13-29(20,21-7-8-24(33)31-23(21)12-18)32-27-30(35)10-9-17(3)25-19(22(30)15-36-27)14-28(4,5)26(25)34/h6-8,11,17-18,25-27,32,34-35H,9-10,12-15H2,1-5H3,(H,31,33)/b20-6+/t17-,18-,25-,26+,27?,29+,30?/m0/s1
InChI Key OYEWBWVWUDMBPW-HSEGREMKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H40N2O4
Molecular Weight 492.60 g/mol
Exact Mass 492.29880776 g/mol
Topological Polar Surface Area (TPSA) 90.80 Ų
XlogP 1.00
Atomic LogP (AlogP) 3.85
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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(1R,9R,13E)-1-(((6S,6aS,7R)-3a,7-dihydroxy-6,8,8-trimethyl-1,3,4,5,6,6a,7,9-octahydroazuleno(4,5-c)furan-3-yl)amino)-13-ethylidene-11-methyl-6-azatricyclo(7.3.1.02,7)trideca-2(7),3,10-trien-5-one
(1R,9R,13E)-1-[[(6S,6aS,7R)-3a,7-dihydroxy-6,8,8-trimethyl-1,3,4,5,6,6a,7,9-octahydroazuleno[4,5-c]furan-3-yl]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one
RefChem:146920
CHEMBL3338389
CHEBI:200847
BDBM50027327
(1R,9R,13E)-1-[[(6S,6aS,7R)-3a,7-dihydroxy-6,8,8-trimethyl-1,3,4,5,6,6a,7,9-octahydroazuleno[4,5-c]uran-3-yl]amino]-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-5-one

2D Structure

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2D Structure of Huptremule D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9710 97.10%
Caco-2 - 0.7273 72.73%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4431 44.31%
OATP2B1 inhibitior - 0.8541 85.41%
OATP1B1 inhibitior + 0.8471 84.71%
OATP1B3 inhibitior + 0.9368 93.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9929 99.29%
P-glycoprotein inhibitior + 0.6575 65.75%
P-glycoprotein substrate + 0.6922 69.22%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 0.7974 79.74%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.8784 87.84%
CYP2C9 inhibition - 0.7667 76.67%
CYP2C19 inhibition - 0.7864 78.64%
CYP2D6 inhibition - 0.9163 91.63%
CYP1A2 inhibition - 0.7762 77.62%
CYP2C8 inhibition + 0.5746 57.46%
CYP inhibitory promiscuity - 0.7457 74.57%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5824 58.24%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9438 94.38%
Skin irritation - 0.7468 74.68%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis + 0.5293 52.93%
Human Ether-a-go-go-Related Gene inhibition - 0.5774 57.74%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6154 61.54%
skin sensitisation - 0.8155 81.55%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6007 60.07%
Estrogen receptor binding + 0.7771 77.71%
Androgen receptor binding + 0.7244 72.44%
Thyroid receptor binding + 0.7319 73.19%
Glucocorticoid receptor binding + 0.7447 74.47%
Aromatase binding + 0.7620 76.20%
PPAR gamma + 0.6965 69.65%
Honey bee toxicity - 0.8040 80.40%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9597 95.97%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL220 P22303 Acetylcholinesterase 60 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.52% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.52% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.80% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.11% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.73% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.79% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.29% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.28% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 87.47% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.81% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.19% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.31% 93.40%
CHEMBL226 P30542 Adenosine A1 receptor 83.24% 95.93%
CHEMBL2581 P07339 Cathepsin D 82.79% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.08% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.35% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.27% 90.71%
CHEMBL5028 O14672 ADAM10 81.26% 97.50%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.28% 93.04%
CHEMBL255 P29275 Adenosine A2b receptor 80.18% 98.59%

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.
There are no matching plants.

Cross-Links

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PubChem 118715262
LOTUS LTS0038846
wikiData Q77280339