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(+)-sarcophytoxin 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

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Internal ID 0ca987e6-db87-41d2-8db5-0eba153eb143
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (6E,10E,14E,15aS)-3,6,10,14-tetramethyl-5,8,9,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H28O2/c1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h8-9,13,19H,5-7,10-12H2,1-4H3/b14-8+,15-9+,16-13+/t19-/m0/s1
InChI Key ZFHCMDPHJINNOE-DKTDWJLLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H28O2
Molecular Weight 300.40 g/mol
Exact Mass 300.208930132 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 3.80
Atomic LogP (AlogP) 5.42
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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CHEMBL484850

2D Structure

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2D Structure of (+)-sarcophytoxin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.8905 89.05%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Mitochondria 0.3968 39.68%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.9588 95.88%
OATP1B3 inhibitior + 0.9583 95.83%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6477 64.77%
P-glycoprotein inhibitior + 0.6052 60.52%
P-glycoprotein substrate - 0.9433 94.33%
CYP3A4 substrate - 0.5250 52.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8740 87.40%
CYP3A4 inhibition - 0.8017 80.17%
CYP2C9 inhibition - 0.9109 91.09%
CYP2C19 inhibition - 0.6675 66.75%
CYP2D6 inhibition - 0.9337 93.37%
CYP1A2 inhibition + 0.8348 83.48%
CYP2C8 inhibition - 0.9052 90.52%
CYP inhibitory promiscuity - 0.8104 81.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5293 52.93%
Eye corrosion - 0.9057 90.57%
Eye irritation - 0.8379 83.79%
Skin irritation + 0.5534 55.34%
Skin corrosion - 0.9579 95.79%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7647 76.47%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation + 0.5197 51.97%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.7455 74.55%
Acute Oral Toxicity (c) III 0.5948 59.48%
Estrogen receptor binding - 0.8181 81.81%
Androgen receptor binding - 0.6270 62.70%
Thyroid receptor binding - 0.5169 51.69%
Glucocorticoid receptor binding - 0.5331 53.31%
Aromatase binding - 0.7174 71.74%
PPAR gamma + 0.7169 71.69%
Honey bee toxicity - 0.8848 88.48%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9863 98.63%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.51% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.45% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.19% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.86% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 82.61% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 82.53% 94.73%

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.
There are no matching plants.

Cross-Links

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PubChem 14705435
LOTUS LTS0023510
wikiData Q105374150