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Inumakilactone

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 8ccf8eb5-ba00-4b9f-b02c-dfb12500ab0a
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,2R,4R,5R,10S,11S,13R,14R,15R,18R)-14-hydroxy-10,15-dimethyl-5-propan-2-yl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
SMILES (Canonical) CC(C)C1C23C(O2)C4C5C(C(C6C(C5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C
SMILES (Isomeric) CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@H]5[C@]([C@H]([C@@H]6[C@H]([C@@]5(C3=CC(=O)O1)C)O6)O)(C(=O)O4)C
InChI InChI=1S/C19H22O7/c1-6(2)13-19-7(5-8(20)23-13)17(3)11-9(15(19)26-19)25-16(22)18(11,4)12(21)10-14(17)24-10/h5-6,9-15,21H,1-4H3/t9-,10+,11+,12-,13+,14+,15+,17+,18+,19+/m0/s1
InChI Key JGSUCIMBMLTPHC-OGSKSCCRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22O7
Molecular Weight 362.40 g/mol
Exact Mass 362.13655304 g/mol
Topological Polar Surface Area (TPSA) 97.90 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.34
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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CHEMBL1765575
CHEBI:68295
BDBM50341206
Q27136792
(1aR,1bS,3aR,3bR,4R,4aR,5aS,5bS,9R,9aR)-4-hydroxy-3a,5b-dimethyl-9-(propan-2-yl)-1a,1b,3a,3b,4,4a,5a,5b-octahydro-3H,7H-oxireno[5,6][2]benzofuro[7,1-fg]oxireno[i]isochromene-3,7-dione

2D Structure

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2D Structure of Inumakilactone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9808 98.08%
Caco-2 - 0.6949 69.49%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7586 75.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8842 88.42%
OATP1B3 inhibitior + 0.9492 94.92%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8284 82.84%
P-glycoprotein inhibitior - 0.5725 57.25%
P-glycoprotein substrate - 0.6001 60.01%
CYP3A4 substrate + 0.5897 58.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8802 88.02%
CYP3A4 inhibition - 0.7519 75.19%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.8619 86.19%
CYP2D6 inhibition - 0.9295 92.95%
CYP1A2 inhibition - 0.8898 88.98%
CYP2C8 inhibition - 0.8765 87.65%
CYP inhibitory promiscuity - 0.8194 81.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.5617 56.17%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.9138 91.38%
Skin irritation - 0.5861 58.61%
Skin corrosion - 0.8999 89.99%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition - 0.7776 77.76%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.7209 72.09%
skin sensitisation - 0.7007 70.07%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.6518 65.18%
Acute Oral Toxicity (c) III 0.3578 35.78%
Estrogen receptor binding + 0.7552 75.52%
Androgen receptor binding + 0.6318 63.18%
Thyroid receptor binding + 0.5547 55.47%
Glucocorticoid receptor binding - 0.5098 50.98%
Aromatase binding - 0.5507 55.07%
PPAR gamma + 0.7885 78.85%
Honey bee toxicity - 0.8298 82.98%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9483 94.83%

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 92.21% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.86% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.40% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.54% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 87.92% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.45% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.09% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.81% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.62% 97.14%

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.
Podocarpus latifolius

Cross-Links

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PubChem 54581281
LOTUS LTS0165649
wikiData Q27136792