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15-Hydroxy-3'-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-enyl)-1,3-dioxan-4-yl]-1,20-dimethyl-8-(3-methylbut-2-enyl)spiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,2'-oxirane]-17-one

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 dd455712-ca85-4c6f-9594-28030f33ef79
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name 15-hydroxy-3'-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-enyl)-1,3-dioxan-4-yl]-1,20-dimethyl-8-(3-methylbut-2-enyl)spiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,2'-oxirane]-17-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H49NO6/c1-20(2)12-13-22-10-9-11-25-28(22)24-19-23-14-17-36(41)34(7,35(23,8)30(24)38-25)16-15-26(39)37(36)32(44-37)29-31(40)33(5,6)43-27(42-29)18-21(3)4/h9-12,18,23,27,29,31-32,38,40-41H,13-17,19H2,1-8H3
InChI Key QZBRONWINVVXQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H49NO6
Molecular Weight 603.80 g/mol
Exact Mass 603.35598828 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.99
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 15-Hydroxy-3'-[5-hydroxy-6,6-dimethyl-2-(2-methylprop-1-enyl)-1,3-dioxan-4-yl]-1,20-dimethyl-8-(3-methylbut-2-enyl)spiro[3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8-tetraene-16,2'-oxirane]-17-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 - 0.7825 78.25%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4965 49.65%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8592 85.92%
OATP1B3 inhibitior + 0.9108 91.08%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9908 99.08%
P-glycoprotein inhibitior + 0.8150 81.50%
P-glycoprotein substrate + 0.7195 71.95%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8172 81.72%
CYP3A4 inhibition - 0.6136 61.36%
CYP2C9 inhibition - 0.7966 79.66%
CYP2C19 inhibition - 0.7846 78.46%
CYP2D6 inhibition - 0.9054 90.54%
CYP1A2 inhibition + 0.6459 64.59%
CYP2C8 inhibition + 0.6999 69.99%
CYP inhibitory promiscuity - 0.5528 55.28%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5095 50.95%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9290 92.90%
Skin irritation - 0.7161 71.61%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6572 65.72%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.6446 64.46%
skin sensitisation - 0.8164 81.64%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.6082 60.82%
Acute Oral Toxicity (c) III 0.4193 41.93%
Estrogen receptor binding + 0.8014 80.14%
Androgen receptor binding + 0.7538 75.38%
Thyroid receptor binding + 0.5809 58.09%
Glucocorticoid receptor binding + 0.7928 79.28%
Aromatase binding + 0.7567 75.67%
PPAR gamma + 0.7119 71.19%
Honey bee toxicity - 0.7083 70.83%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9893 98.93%

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 98.07% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.01% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.68% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.46% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 95.15% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 94.60% 98.59%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.43% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.38% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.85% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.65% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.53% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.43% 88.56%
CHEMBL226 P30542 Adenosine A1 receptor 90.47% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 89.67% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.74% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 87.80% 97.50%
CHEMBL1951 P21397 Monoamine oxidase A 87.65% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.23% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.93% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 86.88% 96.39%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.86% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 85.82% 97.05%
CHEMBL3401 O75469 Pregnane X receptor 85.39% 94.73%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.16% 85.30%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.95% 93.40%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.99% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.66% 93.04%
CHEMBL240 Q12809 HERG 80.66% 89.76%

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 162814365
LOTUS LTS0163356
wikiData Q104196370