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methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

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 bc5eb761-61fc-4b79-8d89-3463d04ddb84
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H33NO12/c1-29(39)9-14(40-5)15-10(19(29)27(38)41-6)7-11-16(22(15)34)23(35)17-13(32)8-12-25(18(17)21(11)33)42-28-24(36)20(31(3)4)26(37)30(12,2)43-28/h7-8,14,19-20,24,26,28,32,34,36-37,39H,9H2,1-6H3/t14-,19-,20-,24-,26+,28+,29-,30+/m0/s1
InChI Key HXCSJGHKDZKLKV-KCTIBYJUSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C30H33NO12
Molecular Weight 599.60 g/mol
Exact Mass 599.20027549 g/mol
Topological Polar Surface Area (TPSA) 193.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,10S,12S,13R,21R,22S,23R,24R)-23-(dimethylamino)-4,8,12,22,24-pentahydroxy-10-methoxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5840 58.40%
Caco-2 - 0.8151 81.51%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5761 57.61%
OATP2B1 inhibitior - 0.5702 57.02%
OATP1B1 inhibitior + 0.8548 85.48%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7208 72.08%
P-glycoprotein inhibitior + 0.6629 66.29%
P-glycoprotein substrate + 0.8538 85.38%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8248 82.48%
CYP3A4 inhibition - 0.8315 83.15%
CYP2C9 inhibition - 0.9112 91.12%
CYP2C19 inhibition - 0.9079 90.79%
CYP2D6 inhibition + 0.5335 53.35%
CYP1A2 inhibition + 0.8706 87.06%
CYP2C8 inhibition + 0.6162 61.62%
CYP inhibitory promiscuity - 0.8958 89.58%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5013 50.13%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9048 90.48%
Skin irritation - 0.8022 80.22%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis + 0.8118 81.18%
Human Ether-a-go-go-Related Gene inhibition - 0.5072 50.72%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8852 88.52%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.5793 57.93%
Acute Oral Toxicity (c) III 0.7816 78.16%
Estrogen receptor binding + 0.7378 73.78%
Androgen receptor binding + 0.7754 77.54%
Thyroid receptor binding - 0.4892 48.92%
Glucocorticoid receptor binding + 0.7883 78.83%
Aromatase binding + 0.6519 65.19%
PPAR gamma + 0.6664 66.64%
Honey bee toxicity - 0.6681 66.81%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8903 89.03%

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 99.51% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.11% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.08% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.06% 89.00%
CHEMBL2581 P07339 Cathepsin D 95.02% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.39% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.23% 99.23%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.15% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.54% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.26% 91.19%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.77% 96.21%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 86.70% 80.00%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.64% 91.79%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.80% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 84.51% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.02% 99.17%
CHEMBL2535 P11166 Glucose transporter 82.31% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.64% 85.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.40% 96.90%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.56% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.38% 97.09%

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 44566440
LOTUS LTS0245364
wikiData Q77384739