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Longithorone C

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 270182da-d5dd-4073-9bf7-61c2b1828c8d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (3Z,7E,11Z)-3,7,11-trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H26O2/c1-15-6-4-8-16(2)10-11-18-13-21(23)19(14-20(18)22)12-17(3)9-5-7-15/h6,9-10,13-14H,4-5,7-8,11-12H2,1-3H3/b15-6+,16-10-,17-9-
InChI Key XRJHEOJYSXFNPW-APPWIHITSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H26O2
Molecular Weight 310.40 g/mol
Exact Mass 310.193280068 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 3.60
Atomic LogP (AlogP) 5.18
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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(3Z,7E,11Z)-3,7,11-trimethylbicyclo(12.2.2)octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione
(3Z,7E,11Z)-3,7,11-Trimethylbicyclo[12.2.2]octadeca-1(16),3,7,11,14(18)-pentaene-15,17-dione
RefChem:154043
190913-23-6

2D Structure

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2D Structure of Longithorone C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9967 99.67%
Caco-2 + 0.9236 92.36%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.7714 77.14%
Subcellular localzation Mitochondria 0.6187 61.87%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.9684 96.84%
OATP1B3 inhibitior + 0.9643 96.43%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.8965 89.65%
P-glycoprotein inhibitior + 0.5897 58.97%
P-glycoprotein substrate - 0.9225 92.25%
CYP3A4 substrate - 0.5284 52.84%
CYP2C9 substrate - 0.5999 59.99%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.9170 91.70%
CYP2C9 inhibition - 0.7799 77.99%
CYP2C19 inhibition - 0.7508 75.08%
CYP2D6 inhibition - 0.9039 90.39%
CYP1A2 inhibition - 0.6697 66.97%
CYP2C8 inhibition - 0.9358 93.58%
CYP inhibitory promiscuity - 0.9098 90.98%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5482 54.82%
Eye corrosion - 0.8604 86.04%
Eye irritation - 0.7485 74.85%
Skin irritation + 0.6362 63.62%
Skin corrosion - 0.9681 96.81%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6943 69.43%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation + 0.7527 75.27%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.7352 73.52%
Acute Oral Toxicity (c) III 0.6708 67.08%
Estrogen receptor binding - 0.7573 75.73%
Androgen receptor binding - 0.6017 60.17%
Thyroid receptor binding - 0.6035 60.35%
Glucocorticoid receptor binding - 0.5925 59.25%
Aromatase binding - 0.6490 64.90%
PPAR gamma + 0.7118 71.18%
Honey bee toxicity - 0.9096 90.96%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9837 98.37%

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
CHEMBL2581 P07339 Cathepsin D 93.94% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.14% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.84% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.09% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 82.55% 89.63%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.34% 90.71%

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 10591064
LOTUS LTS0099714
wikiData Q105340515