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4',8',9',12',14'-Pentahydroxy-16'-methoxy-1,5,5-trimethyl-3',6',10'-trioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide

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 d2565d1a-ccb0-45a3-8ce8-82ff3368ffb8
Taxonomy Phenylpropanoids and polyketides > Tetracyclines
IUPAC Name 4',8',9',12',14'-pentahydroxy-16'-methoxy-1,5,5-trimethyl-3',6',10'-trioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H29NO10/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/h6,8,32,34,36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)
InChI Key WUFPHUQCGWRGKE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H29NO10
Molecular Weight 563.60 g/mol
Exact Mass 563.17914612 g/mol
Topological Polar Surface Area (TPSA) 205.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.93
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4',8',9',12',14'-Pentahydroxy-16'-methoxy-1,5,5-trimethyl-3',6',10'-trioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9835 98.35%
Caco-2 - 0.8192 81.92%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6627 66.27%
OATP2B1 inhibitior - 0.5629 56.29%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8143 81.43%
BSEP inhibitior + 0.9002 90.02%
P-glycoprotein inhibitior - 0.4332 43.32%
P-glycoprotein substrate + 0.6465 64.65%
CYP3A4 substrate + 0.6932 69.32%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.8785 87.85%
CYP2C9 inhibition + 0.8948 89.48%
CYP2C19 inhibition + 0.8995 89.95%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.9106 91.06%
CYP2C8 inhibition + 0.6598 65.98%
CYP inhibitory promiscuity - 0.8343 83.43%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6057 60.57%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.8715 87.15%
Skin irritation - 0.7469 74.69%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3733 37.33%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8566 85.66%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6173 61.73%
Acute Oral Toxicity (c) II 0.7179 71.79%
Estrogen receptor binding + 0.7541 75.41%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding + 0.5786 57.86%
Glucocorticoid receptor binding + 0.6794 67.94%
Aromatase binding + 0.7501 75.01%
PPAR gamma + 0.7634 76.34%
Honey bee toxicity - 0.8029 80.29%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9931 99.31%

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 99.43% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.84% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.05% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.83% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.78% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.17% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.65% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.24% 91.07%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 90.11% 91.79%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 89.77% 94.42%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.83% 96.21%
CHEMBL2002 P12268 Inosine-5'-monophosphate dehydrogenase 2 88.66% 98.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.51% 89.00%
CHEMBL2535 P11166 Glucose transporter 87.64% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.39% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.85% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.81% 92.94%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 84.70% 98.00%
CHEMBL2056 P21728 Dopamine D1 receptor 84.50% 91.00%
CHEMBL2581 P07339 Cathepsin D 84.43% 98.95%
CHEMBL4208 P20618 Proteasome component C5 84.23% 90.00%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 82.37% 88.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.25% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.59% 97.09%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.35% 91.03%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.64% 80.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.54% 99.23%

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 162816641
LOTUS LTS0173776
wikiData Q105313018