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1-Hydroxyserirubicin

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 d72b441d-0fc0-4135-a42d-f758a0f449af
Taxonomy Phenylpropanoids and polyketides > Anthracyclines
IUPAC Name 7,10-bis[[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES (Canonical) CCC1(CC(C2=CC3=C(C(=C2C1OC4CC(C(C(O4)C)OC5CC6C(C(O5)C)OC7C(O6)CC(=O)C(O7)C)N(C)C)O)C(=O)C8=C(C=CC(=C8C3=O)O)O)OC9CC(C(C(O9)C)OC1CC2C(C(O1)C)OC1C(O2)CC(=O)C(O1)C)N(C)C)O
SMILES (Isomeric) CCC1(CC(C2=CC3=C(C(=C2C1OC4CC(C(C(O4)C)OC5CC6C(C(O5)C)OC7C(O6)CC(=O)C(O7)C)N(C)C)O)C(=O)C8=C(C=CC(=C8C3=O)O)O)OC9CC(C(C(O9)C)OC1CC2C(C(O1)C)OC1C(O2)CC(=O)C(O1)C)N(C)C)O
InChI InChI=1S/C60H80N2O22/c1-12-60(70)22-41(79-42-16-31(61(8)9)53(25(4)71-42)80-44-20-37-55(27(6)73-44)83-58-39(77-37)18-35(65)23(2)75-58)29-15-30-46(52(69)49-34(64)14-13-33(63)48(49)50(30)67)51(68)47(29)57(60)82-43-17-32(62(10)11)54(26(5)72-43)81-45-21-38-56(28(7)74-45)84-59-40(78-38)19-36(66)24(3)76-59/h13-15,23-28,31-32,37-45,53-59,63-64,68,70H,12,16-22H2,1-11H3
InChI Key ZOAWPNFRCKMMNQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C60H80N2O22
Molecular Weight 1181.30 g/mol
Exact Mass 1180.52027218 g/mol
Topological Polar Surface Area (TPSA) 285.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.12
H-Bond Acceptor 24
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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98183-93-8
7,10-bis[[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy]-9-ethyl-1,4,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Serirubicin, 1-hydroxy-

2D Structure

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2D Structure of 1-Hydroxyserirubicin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8730 87.30%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4682 46.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8534 85.34%
OATP1B3 inhibitior + 0.9444 94.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9322 93.22%
P-glycoprotein inhibitior + 0.7492 74.92%
P-glycoprotein substrate + 0.7919 79.19%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8128 81.28%
CYP3A4 inhibition - 0.8640 86.40%
CYP2C9 inhibition - 0.8702 87.02%
CYP2C19 inhibition - 0.8405 84.05%
CYP2D6 inhibition - 0.8450 84.50%
CYP1A2 inhibition - 0.5959 59.59%
CYP2C8 inhibition + 0.5863 58.63%
CYP inhibitory promiscuity - 0.8950 89.50%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5824 58.24%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.8134 81.34%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis + 0.9036 90.36%
Human Ether-a-go-go-Related Gene inhibition + 0.7046 70.46%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8864 88.64%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7970 79.70%
Acute Oral Toxicity (c) III 0.4317 43.17%
Estrogen receptor binding + 0.8329 83.29%
Androgen receptor binding + 0.7829 78.29%
Thyroid receptor binding + 0.5976 59.76%
Glucocorticoid receptor binding + 0.8130 81.30%
Aromatase binding + 0.6804 68.04%
PPAR gamma + 0.8392 83.92%
Honey bee toxicity - 0.6826 68.26%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9006 90.06%

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 99.77% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.83% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.36% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.81% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.28% 96.21%
CHEMBL226 P30542 Adenosine A1 receptor 92.75% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.22% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.01% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 90.79% 85.11%
CHEMBL4208 P20618 Proteasome component C5 90.66% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.57% 95.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.87% 96.37%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.81% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.93% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.63% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.00% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.15% 100.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.50% 99.15%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 82.98% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 81.06% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.56% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.02% 92.62%

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 175779
LOTUS LTS0090463
wikiData Q105380320