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(1S,3aR)-jadomycin V

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 92b5a03d-e0fb-444c-aabb-a46829c2aeb0
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
IUPAC Name (3S,6R)-19-[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-3-propan-2-yl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
SMILES (Canonical) CC1C(C(CC(O1)OC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C(C=C5O)C)C6N4C(C(=O)O6)C(C)C)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@@H](C[C@@H](O1)OC2=CC=CC3=C2C(=O)C4=C(C3=O)C5=C(C=C(C=C5O)C)[C@@H]6N4[C@H](C(=O)O6)C(C)C)O)O
InChI InChI=1S/C29H29NO9/c1-11(2)23-29(36)39-28-15-8-12(3)9-16(31)20(15)22-24(30(23)28)27(35)21-14(26(22)34)6-5-7-18(21)38-19-10-17(32)25(33)13(4)37-19/h5-9,11,13,17,19,23,25,28,31-33H,10H2,1-4H3/t13-,17+,19-,23-,25-,28+/m0/s1
InChI Key MZFKTMPNGPEFHW-PQJVNOTRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H29NO9
Molecular Weight 535.50 g/mol
Exact Mass 535.18423150 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.62
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,3aR)-jadomycin V

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9119 91.19%
Caco-2 - 0.7904 79.04%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6918 69.18%
OATP2B1 inhibitior - 0.8576 85.76%
OATP1B1 inhibitior + 0.8799 87.99%
OATP1B3 inhibitior + 0.9261 92.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9566 95.66%
BSEP inhibitior + 0.7231 72.31%
P-glycoprotein inhibitior + 0.6369 63.69%
P-glycoprotein substrate + 0.6370 63.70%
CYP3A4 substrate + 0.6972 69.72%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.8686 86.86%
CYP2C9 inhibition - 0.7565 75.65%
CYP2C19 inhibition - 0.7167 71.67%
CYP2D6 inhibition - 0.8759 87.59%
CYP1A2 inhibition - 0.6303 63.03%
CYP2C8 inhibition - 0.5913 59.13%
CYP inhibitory promiscuity - 0.7999 79.99%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4691 46.91%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9303 93.03%
Skin irritation - 0.7889 78.89%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4893 48.93%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.5323 53.23%
skin sensitisation - 0.8452 84.52%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6222 62.22%
Acute Oral Toxicity (c) III 0.6126 61.26%
Estrogen receptor binding + 0.8414 84.14%
Androgen receptor binding + 0.6926 69.26%
Thyroid receptor binding + 0.5605 56.05%
Glucocorticoid receptor binding + 0.7443 74.43%
Aromatase binding - 0.5919 59.19%
PPAR gamma + 0.6607 66.07%
Honey bee toxicity - 0.7312 73.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9489 94.89%

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
CHEMBL2581 P07339 Cathepsin D 99.39% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.94% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 97.57% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.50% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.11% 89.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.80% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.44% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.10% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.22% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.65% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.48% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.68% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.44% 86.33%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.69% 97.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.38% 93.03%
CHEMBL2535 P11166 Glucose transporter 89.86% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.44% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.42% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.13% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.61% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.47% 90.71%
CHEMBL4444 P04070 Vitamin K-dependent protein C 86.66% 93.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.85% 83.10%
CHEMBL3401 O75469 Pregnane X receptor 82.82% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.39% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.37% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.49% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.61% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.33% 95.89%

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 139584482
LOTUS LTS0157366
wikiData Q77370013