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Lachnumol A

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 5076a46c-1181-44ae-88a2-abb0057b31f3
Taxonomy Organohalogen compounds > Halohydrins > Chlorohydrins
IUPAC Name 6-chloro-1-[(Z)-1-chloroprop-1-enyl]-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C10H12Cl2O4/c1-3-6(11)9-8(14)5(15-2)4-7(13)10(9,12)16-9/h3-4,7-8,13-14H,1-2H3/b6-3-
InChI Key CLAFUBPFUBWURK-UTCJRWHESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C10H12Cl2O4
Molecular Weight 267.10 g/mol
Exact Mass 266.0112642 g/mol
Topological Polar Surface Area (TPSA) 62.20 Ų
XlogP 0.20
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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150671-03-7
7-Oxabicyclo(4.1.0)hept-3-ene-2,5-diol, 6-chloro-1-(1-chloro-1-propenyl)-3-methoxy-
6-chloro-1-[(Z)-1-chloroprop-1-enyl]-3-methoxy-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol

2D Structure

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2D Structure of Lachnumol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9568 95.68%
Caco-2 - 0.6702 67.02%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5295 52.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8291 82.91%
OATP1B3 inhibitior + 0.9474 94.74%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.6973 69.73%
P-glycoprotein inhibitior - 0.9348 93.48%
P-glycoprotein substrate - 0.8559 85.59%
CYP3A4 substrate + 0.5311 53.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8048 80.48%
CYP3A4 inhibition - 0.8513 85.13%
CYP2C9 inhibition - 0.8829 88.29%
CYP2C19 inhibition - 0.5628 56.28%
CYP2D6 inhibition - 0.8767 87.67%
CYP1A2 inhibition - 0.8682 86.82%
CYP2C8 inhibition - 0.7322 73.22%
CYP inhibitory promiscuity - 0.7053 70.53%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.7408 74.08%
Carcinogenicity (trinary) Danger 0.4579 45.79%
Eye corrosion - 0.9727 97.27%
Eye irritation - 0.9244 92.44%
Skin irritation - 0.6183 61.83%
Skin corrosion - 0.8990 89.90%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8237 82.37%
Micronuclear + 0.5159 51.59%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.6558 65.58%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.4724 47.24%
Acute Oral Toxicity (c) III 0.4925 49.25%
Estrogen receptor binding + 0.6145 61.45%
Androgen receptor binding - 0.5224 52.24%
Thyroid receptor binding + 0.6446 64.46%
Glucocorticoid receptor binding + 0.5898 58.98%
Aromatase binding - 0.6001 60.01%
PPAR gamma + 0.7276 72.76%
Honey bee toxicity - 0.6608 66.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.7982 79.82%

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 94.61% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.25% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.97% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.98% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.06% 90.24%
CHEMBL4208 P20618 Proteasome component C5 81.25% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.72% 97.14%

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 10468164
LOTUS LTS0043033
wikiData Q77310500