Pterokaurane P1

Details

• Internal ID: 1e4fd001-5ba2-433d-8058-fbd2e8010c54
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,4R,7R,9R,10S,13S,15S,16R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-7,15,16-triol
• SMILES (Canonical): CC1(CC(CC2(C1CCC34C2CCC(C3O)C(=C)C4O)C)O)C
• SMILES (Isomeric): C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)[C@@H]4O)(C)C)O
• InChI: InChI=1S/C20H32O3/c1-11-13-5-6-15-19(4)10-12(21)9-18(2,3)14(19)7-8-20(15,16(11)22)17(13)23/h12-17,21-23H,1,5-10H2,2-4H3/t12-,13+,14-,15+,16+,17-,19-,20-/m1/s1
• InChI Key: ZAKITPKIZFTDJV-MJWYYFFNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₃
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.23514488 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	-	0.5275	52.75%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5665	56.65%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	-	0.2269	22.69%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7391	73.91%
P-glycoprotein inhibitior	-	0.8551	85.51%
P-glycoprotein substrate	-	0.8586	85.86%
CYP3A4 substrate	+	0.5832	58.32%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7196	71.96%
CYP3A4 inhibition	-	0.8601	86.01%
CYP2C9 inhibition	-	0.7152	71.52%
CYP2C19 inhibition	-	0.7575	75.75%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.8133	81.33%
CYP2C8 inhibition	-	0.6536	65.36%
CYP inhibitory promiscuity	-	0.7541	75.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5744	57.44%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.7976	79.76%
Skin irritation	+	0.5214	52.14%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6001	60.01%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.6281	62.81%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	1.0000	100.00%
Nephrotoxicity	+	0.4761	47.61%
Acute Oral Toxicity (c)	I	0.7635	76.35%
Estrogen receptor binding	+	0.8185	81.85%
Androgen receptor binding	+	0.6221	62.21%
Thyroid receptor binding	+	0.7087	70.87%
Glucocorticoid receptor binding	+	0.7874	78.74%
Aromatase binding	+	0.7174	71.74%
PPAR gamma	-	0.6464	64.64%
Honey bee toxicity	-	0.8568	85.68%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9933	99.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.25%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.15%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.14%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.78%	97.09%
CHEMBL4072	P07858	Cathepsin B	88.40%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.92%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.37%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.50%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	82.15%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	82.09%	95.38%
CHEMBL1871	P10275	Androgen Receptor	81.38%	96.43%

Plants that contains it

• Pteris multifida

Cross-Links

• PubChem: 132488069
• LOTUS: LTS0110737
• wikiData: Q104401311