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Kendomycin

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 61e4b465-4d0e-4571-bc6a-6687fd8ec76a
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name (1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one
SMILES (Canonical) CC1CCC2C(C(C(C(O2)C3=C(C(=O)C(=C4C3=CC(O4)(C(CC(CC(=C1)C)C)C)O)C)O)C)O)C
SMILES (Isomeric) C[C@H]\1CC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C3=C(C(=O)C(=C4C3=C[C@@](O4)([C@H](C[C@@H](C/C(=C1)/C)C)C)O)C)O)C)O)C
InChI InChI=1S/C29H42O6/c1-14-8-9-22-18(5)24(30)19(6)28(34-22)23-21-13-29(33,17(4)12-16(3)11-15(2)10-14)35-27(21)20(7)25(31)26(23)32/h10,13-14,16-19,22,24,28,30,32-33H,8-9,11-12H2,1-7H3/b15-10+/t14-,16+,17-,18-,19+,22+,24-,28+,29+/m0/s1
InChI Key HKLDUJXJTQJSEJ-OLXNOMCWSA-N
Popularity 39 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O6
Molecular Weight 486.60 g/mol
Exact Mass 486.29813906 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.13
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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183202-73-5
(1R,9S,10S,12S,14E,16S,19R,20R,21S,22R)-3,9,21-trihydroxy-5,10,12,14,16,20,22-heptamethyl-23,24-dioxatetracyclo[17.3.1.16,9.02,7]tetracosa-2,5,7,14-tetraen-4-one
Kendomycin from Streptomyces violaceoruber
SCHEMBL4748055
CHEBI:191052
DTXSID901043890
TAN 2162
NSC716244
AKOS040748665
NSC-716244
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Kendomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9619 96.19%
Caco-2 - 0.5281 52.81%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7760 77.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8528 85.28%
OATP1B3 inhibitior + 0.8812 88.12%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior + 0.7642 76.42%
P-glycoprotein inhibitior + 0.6266 62.66%
P-glycoprotein substrate + 0.5116 51.16%
CYP3A4 substrate + 0.6888 68.88%
CYP2C9 substrate - 0.7941 79.41%
CYP2D6 substrate - 0.8666 86.66%
CYP3A4 inhibition - 0.8134 81.34%
CYP2C9 inhibition - 0.9105 91.05%
CYP2C19 inhibition - 0.9096 90.96%
CYP2D6 inhibition - 0.9322 93.22%
CYP1A2 inhibition - 0.6063 60.63%
CYP2C8 inhibition - 0.6231 62.31%
CYP inhibitory promiscuity - 0.9015 90.15%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4092 40.92%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9273 92.73%
Skin irritation + 0.5857 58.57%
Skin corrosion - 0.8923 89.23%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7214 72.14%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.6677 66.77%
skin sensitisation - 0.8247 82.47%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.8656 86.56%
Acute Oral Toxicity (c) III 0.3463 34.63%
Estrogen receptor binding + 0.8088 80.88%
Androgen receptor binding + 0.7378 73.78%
Thyroid receptor binding + 0.5376 53.76%
Glucocorticoid receptor binding + 0.8360 83.60%
Aromatase binding + 0.7576 75.76%
PPAR gamma + 0.7326 73.26%
Honey bee toxicity - 0.8393 83.93%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9600 96.00%

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 98.56% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.96% 95.56%
CHEMBL2581 P07339 Cathepsin D 92.77% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.79% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.69% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.57% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.51% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.40% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.61% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 83.14% 94.73%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.58% 90.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.29% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.03% 96.09%

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 5472093
LOTUS LTS0263448
wikiData Q262602