Isograyanotoxin II

Details

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Internal ID a8e4f813-f196-4e63-8a7c-9ccdc944806c
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name (1S,3R,4R,6S,8S,13R,14R,16R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-9-ene-3,4,6,14,16-pentol
SMILES (Canonical) CC1=C2CCC3C(C2(CC(C4(C1CC(C4(C)C)O)O)O)CC3(C)O)O
SMILES (Isomeric) CC1=C2CC[C@@H]3[C@H]([C@@]2(C[C@H]([C@]4([C@H]1C[C@@H](C4(C)C)O)O)O)C[C@@]3(C)O)O
InChI InChI=1S/C20H32O5/c1-10-11-5-6-12-16(23)19(11,9-18(12,4)24)8-15(22)20(25)13(10)7-14(21)17(20,2)3/h12-16,21-25H,5-9H2,1-4H3/t12-,13+,14+,15-,16-,18-,19+,20+/m1/s1
InChI Key LLNZGRNLXLQFAC-KLKQSVAXSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H32O5
Molecular Weight 352.50 g/mol
Exact Mass 352.22497412 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 1.12
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 0

Synonyms

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CHEBI:140138
LMPR0104180002

2D Structure

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2D Structure of Isograyanotoxin II

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9773 97.73%
Caco-2 - 0.5921 59.21%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5833 58.33%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.9191 91.91%
OATP1B3 inhibitior + 0.9238 92.38%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior - 0.8268 82.68%
P-glycoprotein inhibitior - 0.8704 87.04%
P-glycoprotein substrate - 0.7210 72.10%
CYP3A4 substrate + 0.6360 63.60%
CYP2C9 substrate + 0.5875 58.75%
CYP2D6 substrate - 0.7710 77.10%
CYP3A4 inhibition - 0.9056 90.56%
CYP2C9 inhibition - 0.6462 64.62%
CYP2C19 inhibition - 0.6907 69.07%
CYP2D6 inhibition - 0.9382 93.82%
CYP1A2 inhibition - 0.7383 73.83%
CYP2C8 inhibition - 0.7098 70.98%
CYP inhibitory promiscuity - 0.9189 91.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6276 62.76%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8420 84.20%
Skin irritation + 0.5558 55.58%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5073 50.73%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.7213 72.13%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.6184 61.84%
Acute Oral Toxicity (c) I 0.4035 40.35%
Estrogen receptor binding + 0.8210 82.10%
Androgen receptor binding + 0.7011 70.11%
Thyroid receptor binding + 0.7154 71.54%
Glucocorticoid receptor binding + 0.7541 75.41%
Aromatase binding + 0.7318 73.18%
PPAR gamma - 0.5937 59.37%
Honey bee toxicity - 0.7809 78.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9770 97.70%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.32% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 88.69% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.71% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 86.80% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.60% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.50% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.78% 95.56%
CHEMBL1871 P10275 Androgen Receptor 85.45% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.54% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.86% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.51% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 81.98% 90.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.42% 96.38%
CHEMBL259 P32245 Melanocortin receptor 4 80.11% 95.38%

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.
Leucothoe grayana

Cross-Links

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PubChem 14060932
LOTUS LTS0021895
wikiData Q105153601