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CID 10005853

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 06a57ad0-5ac0-40a9-883c-6025fc386dad
Taxonomy Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
IUPAC Name (1R,6R,10R,12R,19R,20S,21R)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.02,18.03,15.05,13.06,10]tricosa-2,5(13),15,17-tetraene-4,8,14-trione
SMILES (Canonical) CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C5C6CC(C(C(C5=CC(=C4C2=O)O)(O6)C)O)N(C)C
SMILES (Isomeric) C[C@@H]1C2=C([C@@H]3[C@H](O1)CC(=O)O3)C(=O)C4=C5[C@H]6C[C@H]([C@@H]([C@@](C5=CC(=C4C2=O)O)(O6)C)O)N(C)C
InChI InChI=1S/C24H25NO8/c1-8-15-19(22-13(31-8)7-14(27)32-22)21(29)18-16-9(5-11(26)17(18)20(15)28)24(2)23(30)10(25(3)4)6-12(16)33-24/h5,8,10,12-13,22-23,26,30H,6-7H2,1-4H3/t8-,10-,12-,13-,22+,23+,24-/m1/s1
InChI Key JZGRDBGLULKCDD-HFJLKIIDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H25NO8
Molecular Weight 455.50 g/mol
Exact Mass 455.15801676 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 9
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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Sch-38519
RefChem:931426
9,13-Epoxycyclohepta(7,8)naphtho(2,3-d)furo(3,2-b)pyran-2,6,14(9H)-trione, 11-(dimethylamino)-3,3a,5,10,11,12,13,14b-octahydro-7,10-dihydroxy-5,9-dimethyl-, hydrochloride, (3aR-(3aalpha,5alpha,9beta,10beta,11alpha,13beta,14balpha))-
115016-16-5
114970-20-6
(1R,6R,10R,12R,19R,20S,21R)-21-(Dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.02,18.03,15.05,13.06,10]tricosa-2,5(13),15,17-tetraene-4,8,14-trione
(3aR,5R,9R,10S,11R,13R,14bR)-11-(dimethylamino)-7,10-dihydroxy-5,9-dimethyl-3,3a,5,10,11,12,13,14b-octahydro-9,13-epoxycyclohepta[5,6]benzo[1,2-g]furo[3,2-c]isochromene-2,6,14(9H)-trione
orb1693649
CHEBI:221783
HY-N10271
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of CID 10005853

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9737 97.37%
Caco-2 - 0.5730 57.30%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.4255 42.55%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8616 86.16%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5082 50.82%
P-glycoprotein inhibitior - 0.5161 51.61%
P-glycoprotein substrate - 0.5642 56.42%
CYP3A4 substrate + 0.6596 65.96%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8023 80.23%
CYP3A4 inhibition - 0.7756 77.56%
CYP2C9 inhibition - 0.7475 74.75%
CYP2C19 inhibition - 0.7189 71.89%
CYP2D6 inhibition - 0.8452 84.52%
CYP1A2 inhibition - 0.6236 62.36%
CYP2C8 inhibition - 0.6348 63.48%
CYP inhibitory promiscuity - 0.8324 83.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4248 42.48%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.8843 88.43%
Skin irritation - 0.7581 75.81%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7345 73.45%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8222 82.22%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7128 71.28%
Acute Oral Toxicity (c) III 0.5272 52.72%
Estrogen receptor binding + 0.6456 64.56%
Androgen receptor binding + 0.7235 72.35%
Thyroid receptor binding - 0.4929 49.29%
Glucocorticoid receptor binding + 0.7453 74.53%
Aromatase binding + 0.5756 57.56%
PPAR gamma + 0.6321 63.21%
Honey bee toxicity - 0.7610 76.10%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9443 94.43%

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 98.48% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.95% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.70% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.93% 94.73%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.89% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.35% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.01% 93.03%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.77% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.39% 94.45%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.43% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.95% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.24% 85.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.64% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.83% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.71% 91.38%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.86% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.73% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 82.33% 97.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.72% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.71% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 81.19% 98.03%

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 10005853
LOTUS LTS0126273
wikiData Q105137390