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Neoabyssomicin G

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 eb4e3ac5-76ad-46a7-aac8-67c7ee3369d2
Taxonomy Organoheterocyclic compounds > Furopyrans
IUPAC Name (1S,2S,3S,4R,7S,14S,16S)-4-[[(1S,2S,3S,4S,5R,7S,10Z,14S,16S,18R)-2,10-dihydroxy-1,7,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-en-4-yl]sulfanyl]-2-hydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H46O12S/c1-14-7-9-18(39)22-31-36(48-32(22)45)12-16(3)34(5,47-31)29(43)24(36)21(11-20(14)41)51-28-25-27(42)15(2)8-10-19(40)23-33(46)49-37-13-17(4)35(6,30(44)26(28)37)50-38(23,25)37/h14-17,21,24-26,28-30,40,43-44H,7-13H2,1-6H3/b23-19+/t14-,15-,16-,17-,21+,24-,25+,26-,28+,29-,30-,34-,35-,36-,37-,38-/m0/s1
InChI Key BLRWQXKFGMPIAD-AWVMFUIHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H46O12S
Molecular Weight 726.80 g/mol
Exact Mass 726.27099807 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.05
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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(1S,2S,3S,4R,7S,14S,16S)-4-(((1S,2S,3S,4S,5R,7S,10Z,14S,16S,18R)-2,10-dihydroxy-1,7,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo(9.5.2.03,14.05,18.014,18)octadec-10-en-4-yl)sulfanyl)-2-hydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo(9.5.2.03,14.014,18)octadec-11(18)-ene-6,10,12-trione
(1S,2S,3S,4R,7S,14S,16S)-4-[[(1S,2S,3S,4S,5R,7S,10Z,14S,16S,18R)-2,10-dihydroxy-1,7,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-en-4-yl]sulfanyl]-2-hydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione
RefChem:165082
Neoabybetaomicin G
CHEMBL4213474
CHEBI:210200
(1S,2S,3S,4R,7S,14S,16S)-4-[[(1S,2S,3S,4S,5R,7S,10Z,14S,16S,18R)-2,10-dihydroxy-1,7,16-trimethyl-6,12-dioxo-13,17-dioxapentacyclo[9.5.2.03,14.05,18.014,18]octadec-10-en-4-yl]sulanyl]-2-hydroxy-1,7,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadec-11(18)-ene-6,10,12-trione

2D Structure

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2D Structure of Neoabyssomicin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9658 96.58%
Caco-2 - 0.8424 84.24%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6911 69.11%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8133 81.33%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6092 60.92%
BSEP inhibitior + 0.9399 93.99%
P-glycoprotein inhibitior + 0.7645 76.45%
P-glycoprotein substrate + 0.6714 67.14%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8704 87.04%
CYP3A4 inhibition - 0.7962 79.62%
CYP2C9 inhibition - 0.8716 87.16%
CYP2C19 inhibition - 0.8107 81.07%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.8164 81.64%
CYP2C8 inhibition + 0.7488 74.88%
CYP inhibitory promiscuity - 0.9409 94.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4264 42.64%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9088 90.88%
Skin irritation - 0.5110 51.10%
Skin corrosion - 0.9050 90.50%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5308 53.08%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6088 60.88%
skin sensitisation - 0.8352 83.52%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.6845 68.45%
Acute Oral Toxicity (c) III 0.3022 30.22%
Estrogen receptor binding + 0.7726 77.26%
Androgen receptor binding + 0.7682 76.82%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7609 76.09%
Aromatase binding + 0.7540 75.40%
PPAR gamma + 0.7430 74.30%
Honey bee toxicity - 0.7170 71.70%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9924 99.24%

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 97.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.40% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.81% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.70% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.64% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.45% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.00% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.68% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.67% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.51% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.63% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.29% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.23% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.41% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 84.34% 95.38%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.48% 89.05%
CHEMBL1902 P62942 FK506-binding protein 1A 82.43% 97.05%

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 139590105
LOTUS LTS0230415
wikiData Q104938130