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(7'Z)-7'-[amino(hydroxy)methylidene]-3',4',9',12',14'-pentahydroxy-16'-methoxy-1,5,5-trimethylspiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),12,14,16-pentaene]-6',8',10'-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 67410f16-860b-4761-85ba-0d7af2fb3b9d
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name (7'Z)-7'-[amino(hydroxy)methylidene]-3',4',9',12',14'-pentahydroxy-16'-methoxy-1,5,5-trimethylspiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),12,14,16-pentaene]-6',8',10'-trione
SMILES (Canonical) CC1=CCCC(C12CC3=C4C2=C(C=C(C4=C(C5=C3C(C6(CC(=O)C(=C(N)O)C(=O)C6(C5=O)O)O)O)O)O)OC)(C)C
SMILES (Isomeric) CC1=CCCC(C12CC3=C4C2=C(C=C(C4=C(C5=C3C(C6(CC(=O)/C(=C(\N)/O)/C(=O)C6(C5=O)O)O)O)O)O)OC)(C)C
InChI InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-35,38-40H,5,7,9-10,31H2,1-4H3/b26-19-
InChI Key LLXMZNTUVONWJQ-XHPQRKPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H31NO10
Molecular Weight 565.60 g/mol
Exact Mass 565.19479619 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.78
H-Bond Acceptor 11
H-Bond Donor 7
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7'Z)-7'-[amino(hydroxy)methylidene]-3',4',9',12',14'-pentahydroxy-16'-methoxy-1,5,5-trimethylspiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),12,14,16-pentaene]-6',8',10'-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9776 97.76%
Caco-2 - 0.7975 79.75%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7423 74.23%
OATP2B1 inhibitior + 0.5728 57.28%
OATP1B1 inhibitior + 0.8847 88.47%
OATP1B3 inhibitior + 0.9252 92.52%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8143 81.43%
BSEP inhibitior + 0.9374 93.74%
P-glycoprotein inhibitior - 0.4628 46.28%
P-glycoprotein substrate + 0.6150 61.50%
CYP3A4 substrate + 0.6926 69.26%
CYP2C9 substrate - 0.8019 80.19%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition + 0.7778 77.78%
CYP2C19 inhibition + 0.8994 89.94%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition + 0.6681 66.81%
CYP inhibitory promiscuity - 0.7902 79.02%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5960 59.60%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9055 90.55%
Skin irritation - 0.7485 74.85%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7058 70.58%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5197 51.97%
skin sensitisation - 0.8438 84.38%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.8041 80.41%
Acute Oral Toxicity (c) II 0.5719 57.19%
Estrogen receptor binding + 0.7714 77.14%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.5886 58.86%
Glucocorticoid receptor binding + 0.7356 73.56%
Aromatase binding + 0.7862 78.62%
PPAR gamma + 0.7528 75.28%
Honey bee toxicity - 0.7538 75.38%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9938 99.38%

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 99.12% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.66% 95.56%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 96.84% 91.79%
CHEMBL1937 Q92769 Histone deacetylase 2 96.07% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.79% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.75% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.21% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.45% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.06% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.76% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.72% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.63% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.99% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.95% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.83% 91.03%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.74% 92.94%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.05% 94.42%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.53% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.06% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.53% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.29% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.23% 99.23%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.76% 98.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.63% 90.71%
CHEMBL2535 P11166 Glucose transporter 80.39% 98.75%

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 5485227
LOTUS LTS0018317
wikiData Q105153777