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Hibarimicin 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 ccea77c6-0688-43ed-bdc1-d789690ce9be
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name 5-[(2S,5S,6R)-5-[(2S,4S,5R,6R)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-15-[9-[(2S,5S,6R)-5-[(2S,5R,6R)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-7-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6,9,12,19-tetrahydroxy-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.02,8.04,9.013,18]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C85H112O38/c1-14-21-81(104)78(121-45-18-16-42(29(3)111-45)117-47-20-23-80(103,33(7)86)35(9)115-47)68(99)71(119-48-26-40(88)60(91)31(5)113-48)39-25-37-24-38-52(62(93)51(37)76(101)84(39,81)106)63(94)56(74(110-13)70(38)108-11)55-64(95)53-54(67(98)73(55)109-12)65(96)57-58(66(53)97)77(102)85(107)59-72(57)123-82(85,22-15-2)79(69(100)75(59)120-49-27-41(89)61(92)32(6)114-49)122-46-19-17-43(30(4)112-46)118-50-28-44(90)83(105,34(8)87)36(10)116-50/h24,29-32,35-36,39-50,59-61,68-69,71-72,75,78-79,88-94,96-97,99-100,103-107H,14-23,25-28H2,1-13H3/t29-,30-,31+,32+,35-,36-,39?,40-,41-,42+,43+,44+,45+,46+,47-,48+,49?,50-,59?,60+,61+,68?,69?,71?,72?,75?,78?,79?,80+,81?,82?,83+,84?,85?/m1/s1
InChI Key NBQIPBWBWLRUKS-VSRBLZJVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C85H112O38
Molecular Weight 1741.80 g/mol
Exact Mass 1740.6831591 g/mol
Topological Polar Surface Area (TPSA) 574.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 38
H-Bond Donor 16
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Hibarimicin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9542 95.42%
Caco-2 - 0.8564 85.64%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6496 64.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7910 79.10%
OATP1B3 inhibitior + 0.8083 80.83%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9587 95.87%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.8477 84.77%
CYP3A4 substrate + 0.7561 75.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8642 86.42%
CYP3A4 inhibition - 0.6357 63.57%
CYP2C9 inhibition - 0.7033 70.33%
CYP2C19 inhibition - 0.7371 73.71%
CYP2D6 inhibition - 0.9129 91.29%
CYP1A2 inhibition - 0.7736 77.36%
CYP2C8 inhibition + 0.8326 83.26%
CYP inhibitory promiscuity - 0.7778 77.78%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5378 53.78%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.8955 89.55%
Skin irritation - 0.6950 69.50%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.5198 51.98%
Human Ether-a-go-go-Related Gene inhibition + 0.7396 73.96%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5227 52.27%
skin sensitisation - 0.8547 85.47%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7706 77.06%
Acute Oral Toxicity (c) II 0.5601 56.01%
Estrogen receptor binding - 0.5308 53.08%
Androgen receptor binding + 0.7710 77.10%
Thyroid receptor binding + 0.7702 77.02%
Glucocorticoid receptor binding + 0.8313 83.13%
Aromatase binding + 0.8040 80.40%
PPAR gamma + 0.8145 81.45%
Honey bee toxicity - 0.6174 61.74%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9951 99.51%

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 99.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.51% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.04% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.02% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.65% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.49% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.32% 99.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 92.46% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.24% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.13% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 90.99% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.26% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 90.19% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.32% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.30% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 86.98% 94.42%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.90% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.51% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.48% 100.00%
CHEMBL2535 P11166 Glucose transporter 86.11% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.41% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 85.18% 92.50%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.56% 80.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.43% 82.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.71% 94.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.27% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.72% 96.95%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.91% 97.28%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.67% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.19% 96.77%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.99% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.51% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.39% 98.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.19% 93.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.13% 89.34%

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 139585789
LOTUS LTS0028347
wikiData Q77491679