Physacoztomatin

Details

• Internal ID: 5867b091-1651-45c2-935c-35d29b0272f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (E,4R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-ene-1,4-diol
• SMILES (Canonical): CC1=CCC2C(CCCC2(C1CC(C(=CCO)C)O)C)(C)C
• SMILES (Isomeric): CC1=CC[C@@H]2[C@@]([C@H]1C[C@H](/C(=C/CO)/C)O)(CCCC2(C)C)C
• InChI: InChI=1S/C20H34O2/c1-14-7-8-18-19(3,4)10-6-11-20(18,5)16(14)13-17(22)15(2)9-12-21/h7,9,16-18,21-22H,6,8,10-13H2,1-5H3/b15-9+/t16-,17+,18-,20+/m0/s1
• InChI Key: LHUGFIFIFQNHDA-BVTYEUJZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.47
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL1172818

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.7515	75.15%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.5245	52.45%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8747	87.47%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6093	60.93%
BSEP inhibitior	-	0.5799	57.99%
P-glycoprotein inhibitior	-	0.8098	80.98%
P-glycoprotein substrate	-	0.7565	75.65%
CYP3A4 substrate	+	0.5956	59.56%
CYP2C9 substrate	-	0.6284	62.84%
CYP2D6 substrate	-	0.7222	72.22%
CYP3A4 inhibition	-	0.7026	70.26%
CYP2C9 inhibition	-	0.8656	86.56%
CYP2C19 inhibition	-	0.8208	82.08%
CYP2D6 inhibition	-	0.9074	90.74%
CYP1A2 inhibition	-	0.8337	83.37%
CYP2C8 inhibition	-	0.6984	69.84%
CYP inhibitory promiscuity	-	0.5051	50.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6807	68.07%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.9280	92.80%
Skin irritation	-	0.6597	65.97%
Skin corrosion	-	0.9740	97.40%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6470	64.70%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6442	64.42%
skin sensitisation	+	0.5816	58.16%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7687	76.87%
Acute Oral Toxicity (c)	III	0.8420	84.20%
Estrogen receptor binding	+	0.6259	62.59%
Androgen receptor binding	-	0.6111	61.11%
Thyroid receptor binding	+	0.6456	64.56%
Glucocorticoid receptor binding	+	0.7129	71.29%
Aromatase binding	+	0.5967	59.67%
PPAR gamma	+	0.7063	70.63%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9596	95.96%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.14%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.45%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	90.78%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.81%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.18%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.65%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.98%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.93%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.30%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%

Plants that contains it

• Physalis coztomatl
• Physalis sordida

Cross-Links

• PubChem: 49799161
• NPASS: NPC34834
• ChEMBL: CHEMBL1172818
• LOTUS: LTS0033995
• wikiData: Q105151966