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Hatomarubigin 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 43effc92-c948-4452-97f9-3293159bf78d
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (1S,3S)-10-[[(1S,3S)-1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl]methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H36O10/c1-16-9-18-5-7-22-30(28(18)24(42)11-16)40(48)34-32(38(22)46)26(50-3)14-20(36(34)44)13-21-15-27(51-4)33-35(37(21)45)41(49)31-23(39(33)47)8-6-19-10-17(2)12-25(43)29(19)31/h5-8,14-17,24-25,42-45H,9-13H2,1-4H3/t16-,17-,24-,25-/m0/s1
InChI Key AASPEXAITKEFPE-SEMUBUJISA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H36O10
Molecular Weight 688.70 g/mol
Exact Mass 688.23084734 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.49
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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139501-93-2
DTXSID90161078
(1S,3S)-10-[[(1S,3S)-1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo[a]anthracen-10-yl]methyl]-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo[a]anthracene-7,12-dione
Benz(a)anthracene-7,12-dione, 10,10'-methylenebis(1,2,3,4-tetrahydro-1,11-dihydroxy-8-methoxy-3-methyl-, (1S-(1alpha,3alpha,10(1'R*,3'R*)))-
(1S,3S)-10-(((1S,3S)-1,11-dihydroxy-8-methoxy-3-methyl-7,12-dioxo-1,2,3,4-tetrahydrobenzo(a)anthracen-10-yl)methyl)-1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrobenzo(a)anthracene-7,12-dione
RefChem:145342
DTXCID8083569
SCHEMBL29400824
CHEBI:220196
(1S,1'S,3S,3'S)-10,10'-Methylenebis(1,11-dihydroxy-8-methoxy-3-methyl-1,2,3,4-tetrahydrotetraphene-7,12-dione)

2D Structure

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2D Structure of Hatomarubigin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9884 98.84%
Caco-2 - 0.8232 82.32%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8364 83.64%
OATP2B1 inhibitior - 0.7140 71.40%
OATP1B1 inhibitior + 0.8866 88.66%
OATP1B3 inhibitior + 0.8965 89.65%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9745 97.45%
P-glycoprotein inhibitior + 0.7921 79.21%
P-glycoprotein substrate + 0.6308 63.08%
CYP3A4 substrate + 0.6330 63.30%
CYP2C9 substrate - 0.6021 60.21%
CYP2D6 substrate - 0.7512 75.12%
CYP3A4 inhibition - 0.7922 79.22%
CYP2C9 inhibition - 0.8949 89.49%
CYP2C19 inhibition - 0.7622 76.22%
CYP2D6 inhibition - 0.7691 76.91%
CYP1A2 inhibition + 0.8321 83.21%
CYP2C8 inhibition - 0.5887 58.87%
CYP inhibitory promiscuity - 0.8337 83.37%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8345 83.45%
Carcinogenicity (trinary) Non-required 0.6450 64.50%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.8240 82.40%
Skin corrosion - 0.9560 95.60%
Ames mutagenesis + 0.7846 78.46%
Human Ether-a-go-go-Related Gene inhibition + 0.8730 87.30%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.9225 92.25%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7062 70.62%
Acute Oral Toxicity (c) III 0.4116 41.16%
Estrogen receptor binding + 0.8133 81.33%
Androgen receptor binding + 0.7546 75.46%
Thyroid receptor binding + 0.5491 54.91%
Glucocorticoid receptor binding + 0.7394 73.94%
Aromatase binding + 0.5775 57.75%
PPAR gamma + 0.6635 66.35%
Honey bee toxicity - 0.8121 81.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.9888 98.88%

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 98.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.63% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.54% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.68% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.91% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 91.55% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.15% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.30% 89.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.89% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.41% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.06% 90.71%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 87.99% 91.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.73% 94.00%
CHEMBL1907 P15144 Aminopeptidase N 85.45% 93.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.13% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.32% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.84% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.50% 93.03%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 82.97% 96.86%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.98% 89.62%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.83% 96.67%
CHEMBL4208 P20618 Proteasome component C5 81.77% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.24% 100.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.15% 92.38%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 81.07% 94.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.96% 92.94%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.65% 96.38%

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 196899
LOTUS LTS0117146
wikiData Q83029444