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Abyssomicin C

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 0e3159ee-c788-4780-b6a9-9e27535e89c1
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name (4Z,7S,9R,14R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione
SMILES (Canonical) CC1CC(C(=O)C2=C3C4(CC(C(O3)C(C4C=CC1=O)O)C)OC2=O)C
SMILES (Isomeric) C[C@H]1C[C@H](C(=O)C2=C3[C@]4(CC(C(O3)C(C4/C=C\C1=O)O)C)OC2=O)C
InChI InChI=1S/C19H22O6/c1-8-6-9(2)14(21)13-17-19(25-18(13)23)7-10(3)16(24-17)15(22)11(19)4-5-12(8)20/h4-5,8-11,15-16,22H,6-7H2,1-3H3/b5-4-/t8-,9+,10?,11?,15?,16?,19+/m0/s1
InChI Key FNEADFUPWHAVTA-PPDYZMKSSA-N
Popularity 20 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22O6
Molecular Weight 346.40 g/mol
Exact Mass 346.14163842 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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RefChem:914920
(3R,4E,7S,9R,14R,16R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo(9.5.2.03,14.014,18)octadeca-4,11(18)-diene-6,10,12-trione
Abybetaomicin C
CHEBI:199230
(4Z,7S,9R,14R)-2-hydroxy-7,9,16-trimethyl-13,17-dioxatetracyclo[9.5.2.03,14.014,18]octadeca-4,11(18)-diene-6,10,12-trione

2D Structure

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2D Structure of Abyssomicin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9728 97.28%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7530 75.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8715 87.15%
OATP1B3 inhibitior + 0.9427 94.27%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.6467 64.67%
P-glycoprotein inhibitior - 0.7654 76.54%
P-glycoprotein substrate - 0.6440 64.40%
CYP3A4 substrate + 0.6136 61.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8838 88.38%
CYP3A4 inhibition - 0.6888 68.88%
CYP2C9 inhibition - 0.8880 88.80%
CYP2C19 inhibition - 0.9244 92.44%
CYP2D6 inhibition - 0.9379 93.79%
CYP1A2 inhibition - 0.8593 85.93%
CYP2C8 inhibition - 0.8276 82.76%
CYP inhibitory promiscuity - 0.8713 87.13%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.5915 59.15%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9749 97.49%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.8770 87.70%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7438 74.38%
Micronuclear - 0.5300 53.00%
Hepatotoxicity + 0.7158 71.58%
skin sensitisation - 0.7672 76.72%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5685 56.85%
Acute Oral Toxicity (c) I 0.4586 45.86%
Estrogen receptor binding + 0.7530 75.30%
Androgen receptor binding + 0.5787 57.87%
Thyroid receptor binding - 0.6361 63.61%
Glucocorticoid receptor binding + 0.6466 64.66%
Aromatase binding + 0.5442 54.42%
PPAR gamma + 0.6274 62.74%
Honey bee toxicity - 0.8156 81.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9157 91.57%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.50% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.90% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.85% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.91% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.96% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.57% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 86.03% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.83% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.16% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.58% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.95% 89.00%

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 139583642
LOTUS LTS0269358
wikiData Q75064928