PlantaeDB Logo
Login Sign-up

Candelalide B

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 17ba8365-fcce-495d-b19e-121a014c53b4
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 3-[[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O6/c1-15-9-10-21-27(6,19(15)13-18-23(30)16(2)17(3)33-25(18)32-8)12-11-22-28(21,7)14-20(29)24(34-22)26(4,5)31/h19-22,24,29,31H,1,9-14H2,2-8H3/t19-,20+,21-,22-,24-,27-,28+/m1/s1
InChI Key GYPSSOCDVXLZDC-CPQDPSFFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H42O6
Molecular Weight 474.60 g/mol
Exact Mass 474.29813906 g/mol
Topological Polar Surface Area (TPSA) 85.20 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
CHEBI:65572
3-{[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidenedodecahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one
3-(((2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo(f)chromen-7-yl)methyl)-2-methoxy-5,6-dimethylpyran-4-one
3-(((2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidenedodecahydro-1H-benzo(f)chromen-7-yl)methyl)-2-methoxy-5,6-dimethyl-4H-pyran-4-one
3-[[(2S,3R,4aR,6aR,7R,10aR,10bS)-2-hydroxy-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-8-methylidene-1,2,3,4a,5,6,7,9,10,10a-decahydrobenzo[f]chromen-7-yl]methyl]-2-methoxy-5,6-dimethylpyran-4-one
RefChem:123181
Q27134028

2D Structure

Top
2D Structure of Candelalide B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9382 93.82%
Caco-2 - 0.5854 58.54%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6388 63.88%
OATP2B1 inhibitior - 0.5793 57.93%
OATP1B1 inhibitior + 0.8506 85.06%
OATP1B3 inhibitior + 0.8192 81.92%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8812 88.12%
P-glycoprotein inhibitior + 0.6210 62.10%
P-glycoprotein substrate - 0.5969 59.69%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 0.8119 81.19%
CYP2D6 substrate - 0.8163 81.63%
CYP3A4 inhibition - 0.6476 64.76%
CYP2C9 inhibition - 0.7495 74.95%
CYP2C19 inhibition - 0.5966 59.66%
CYP2D6 inhibition - 0.8564 85.64%
CYP1A2 inhibition - 0.5928 59.28%
CYP2C8 inhibition + 0.5256 52.56%
CYP inhibitory promiscuity - 0.7822 78.22%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6745 67.45%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.6460 64.60%
Skin corrosion - 0.9382 93.82%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4065 40.65%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7190 71.90%
skin sensitisation - 0.8117 81.17%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.5684 56.84%
Acute Oral Toxicity (c) III 0.3522 35.22%
Estrogen receptor binding + 0.7432 74.32%
Androgen receptor binding + 0.6714 67.14%
Thyroid receptor binding + 0.6286 62.86%
Glucocorticoid receptor binding + 0.7588 75.88%
Aromatase binding + 0.7422 74.22%
PPAR gamma + 0.6608 66.08%
Honey bee toxicity - 0.8050 80.50%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9931 99.31%

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 96.96% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.24% 85.14%
CHEMBL2581 P07339 Cathepsin D 93.55% 98.95%
CHEMBL1871 P10275 Androgen Receptor 92.97% 96.43%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.70% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.31% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.12% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.36% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.81% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.59% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.23% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.67% 97.14%
CHEMBL204 P00734 Thrombin 86.09% 96.01%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.76% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.45% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.77% 91.07%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.98% 97.36%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.94% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.18% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 81.49% 94.73%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.83% 89.05%

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 10743150
LOTUS LTS0032682
wikiData Q27134028