PlantaeDB Logo
Login Sign-up

Cladosporol

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

Top
Internal ID 7b13e861-45f1-4c5b-ba87-16ba9a8e9fbf
Taxonomy Benzenoids > Tetralins
IUPAC Name (1aR,2R,7aR)-2,3-dihydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-one
SMILES (Canonical) C1CC(=O)C2=C(C1C3=C4C(=C(C=C3)O)C(C5C(C4=O)O5)O)C=CC=C2O
SMILES (Isomeric) C1CC(=O)C2=C([C@H]1C3=C4C(=C(C=C3)O)[C@H]([C@@H]5[C@H](C4=O)O5)O)C=CC=C2O
InChI InChI=1S/C20H16O6/c21-11-3-1-2-9-8(4-6-12(22)14(9)11)10-5-7-13(23)16-15(10)17(24)19-20(26-19)18(16)25/h1-3,5,7-8,18-21,23,25H,4,6H2/t8-,18+,19-,20+/m0/s1
InChI Key LARAKOUQDSHWJV-RORDDOKRSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C20H16O6
Molecular Weight 352.30 g/mol
Exact Mass 352.09468823 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.20
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

Top
(1aR,2R,7aR)-2,3-dihydroxy-6-[(1R)-5-hydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl]-2,7a-dihydro-1aH-naphtho[2,3-b]oxiren-7-one

2D Structure

Top
2D Structure of Cladosporol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8883 88.83%
Caco-2 - 0.8428 84.28%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6288 62.88%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.9009 90.09%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.6775 67.75%
P-glycoprotein inhibitior - 0.7961 79.61%
P-glycoprotein substrate - 0.8841 88.41%
CYP3A4 substrate + 0.5820 58.20%
CYP2C9 substrate - 0.7981 79.81%
CYP2D6 substrate - 0.7909 79.09%
CYP3A4 inhibition + 0.5927 59.27%
CYP2C9 inhibition + 0.6197 61.97%
CYP2C19 inhibition - 0.5867 58.67%
CYP2D6 inhibition - 0.8502 85.02%
CYP1A2 inhibition + 0.5104 51.04%
CYP2C8 inhibition - 0.6453 64.53%
CYP inhibitory promiscuity - 0.7109 71.09%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.6009 60.09%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.7467 74.67%
Skin irritation - 0.6241 62.41%
Skin corrosion - 0.9102 91.02%
Ames mutagenesis + 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7783 77.83%
Micronuclear + 0.5959 59.59%
Hepatotoxicity + 0.6711 67.11%
skin sensitisation - 0.8073 80.73%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.5266 52.66%
Acute Oral Toxicity (c) III 0.4296 42.96%
Estrogen receptor binding + 0.6879 68.79%
Androgen receptor binding + 0.6903 69.03%
Thyroid receptor binding - 0.7280 72.80%
Glucocorticoid receptor binding + 0.6698 66.98%
Aromatase binding - 0.6779 67.79%
PPAR gamma + 0.7359 73.59%
Honey bee toxicity - 0.9136 91.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8312 83.12%

Targets

Top

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 98.09% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 95.53% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.68% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.30% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.34% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.07% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.75% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.67% 99.15%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.27% 96.09%
CHEMBL4530 P00488 Coagulation factor XIII 84.13% 96.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.35% 93.03%
CHEMBL226 P30542 Adenosine A1 receptor 82.65% 95.93%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.40% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.19% 97.09%

Plants that contains it

Top
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

Top
PubChem 9998112
LOTUS LTS0078360
wikiData Q77517626