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10-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E,2S)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione

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 cf4724aa-74f9-47d4-8404-1914165edac8
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 10-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E,2S)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3/b12-11+/t19-,21-,22-,26-,29-,30-,35-,40-,41+/m0/s1
InChI Key VWFVFHNESZVLJB-DVAXYHJGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H52N2O9
Molecular Weight 716.90 g/mol
Exact Mass 716.36728124 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 5.32
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(E,2S)-hex-4-en-2-yl]-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9080 90.80%
Caco-2 - 0.8321 83.21%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4917 49.17%
OATP2B1 inhibitior - 0.5687 56.87%
OATP1B1 inhibitior + 0.7934 79.34%
OATP1B3 inhibitior + 0.9344 93.44%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9631 96.31%
P-glycoprotein inhibitior + 0.7724 77.24%
P-glycoprotein substrate + 0.8614 86.14%
CYP3A4 substrate + 0.7105 71.05%
CYP2C9 substrate + 0.6076 60.76%
CYP2D6 substrate - 0.7579 75.79%
CYP3A4 inhibition - 0.7510 75.10%
CYP2C9 inhibition - 0.7825 78.25%
CYP2C19 inhibition - 0.7818 78.18%
CYP2D6 inhibition - 0.8118 81.18%
CYP1A2 inhibition - 0.6943 69.43%
CYP2C8 inhibition + 0.5920 59.20%
CYP inhibitory promiscuity - 0.7592 75.92%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5335 53.35%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9140 91.40%
Skin irritation - 0.7952 79.52%
Skin corrosion - 0.9234 92.34%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8775 87.75%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9405 94.05%
Acute Oral Toxicity (c) III 0.5932 59.32%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.7284 72.84%
Thyroid receptor binding + 0.5162 51.62%
Glucocorticoid receptor binding + 0.8037 80.37%
Aromatase binding + 0.6525 65.25%
PPAR gamma + 0.7618 76.18%
Honey bee toxicity - 0.7315 73.15%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9494 94.94%

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 99.59% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 99.16% 89.00%
CHEMBL2581 P07339 Cathepsin D 98.49% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.61% 96.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.22% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 89.85% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 89.31% 85.11%
CHEMBL204 P00734 Thrombin 89.08% 96.01%
CHEMBL1951 P21397 Monoamine oxidase A 88.97% 91.49%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.62% 85.31%
CHEMBL1937 Q92769 Histone deacetylase 2 88.48% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.88% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.80% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.32% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.43% 96.77%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.59% 91.38%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.48% 95.64%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.08% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.69% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.86% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.79% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.70% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.19% 99.17%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.47% 95.83%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 82.06% 96.11%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 81.40% 80.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.25% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.17% 96.47%

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 162866014
LOTUS LTS0071895
wikiData Q105298057