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phomadecalin D

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 43c9c377-6e99-4416-87a7-9bc1bab09b38
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (1aS,2R,6R,7R,7aR,7bR)-1a-(3-hydroxyprop-1-en-2-yl)-7,7a-dimethyl-2,6,7,7b-tetrahydronaphtho[1,2-b]oxirene-2,6-diol
SMILES (Canonical) CC1C(C=CC2=CC(C3(C(C12C)O3)C(=C)CO)O)O
SMILES (Isomeric) C[C@H]1[C@@H](C=CC2=C[C@H]([C@]3([C@@H]([C@]12C)O3)C(=C)CO)O)O
InChI InChI=1S/C15H20O4/c1-8(7-16)15-12(18)6-10-4-5-11(17)9(2)14(10,3)13(15)19-15/h4-6,9,11-13,16-18H,1,7H2,2-3H3/t9-,11+,12+,13+,14+,15-/m0/s1
InChI Key LLKUBNIUIWQJBY-ARYYTZDLSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H20O4
Molecular Weight 264.32 g/mol
Exact Mass 264.13615911 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.55
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL460861

2D Structure

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2D Structure of phomadecalin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9449 94.49%
Caco-2 - 0.6019 60.19%
Blood Brain Barrier + 0.5605 56.05%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4958 49.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8526 85.26%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9552 95.52%
BSEP inhibitior - 0.9446 94.46%
P-glycoprotein inhibitior - 0.9252 92.52%
P-glycoprotein substrate - 0.6651 66.51%
CYP3A4 substrate + 0.5587 55.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8086 80.86%
CYP3A4 inhibition - 0.7619 76.19%
CYP2C9 inhibition - 0.8085 80.85%
CYP2C19 inhibition - 0.7675 76.75%
CYP2D6 inhibition - 0.8789 87.89%
CYP1A2 inhibition - 0.7455 74.55%
CYP2C8 inhibition - 0.8091 80.91%
CYP inhibitory promiscuity + 0.5267 52.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9408 94.08%
Carcinogenicity (trinary) Non-required 0.6074 60.74%
Eye corrosion - 0.9795 97.95%
Eye irritation - 0.9442 94.42%
Skin irritation - 0.6691 66.91%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6315 63.15%
Micronuclear - 0.5732 57.32%
Hepatotoxicity + 0.5053 50.53%
skin sensitisation - 0.7001 70.01%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity + 0.6118 61.18%
Acute Oral Toxicity (c) III 0.3802 38.02%
Estrogen receptor binding - 0.4933 49.33%
Androgen receptor binding - 0.5659 56.59%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.5503 55.03%
Aromatase binding + 0.5584 55.84%
PPAR gamma - 0.6538 65.38%
Honey bee toxicity - 0.8531 85.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.8621 86.21%

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 91.69% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.91% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.99% 97.09%
CHEMBL2581 P07339 Cathepsin D 81.44% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.94% 86.33%

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 10445511
LOTUS LTS0050538
wikiData Q105153555