3,7,10-Trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,13,14-heptol

Details

• Internal ID: 04a614af-ac07-4cb3-948a-6da8ed62b8b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecane-2,6,9,11,12,13,14-heptol
• SMILES (Canonical): CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)O)(C(C)C)O)C)O)C)O
• SMILES (Isomeric): CC1CCC2(C3(CC4(C5(C(C(C3(C5(C2(C1O)O4)O)O)O)(C(C)C)O)C)O)C)O
• InChI: InChI=1S/C20H32O8/c1-9(2)17(25)12(22)18(26)13(4)8-16(24)14(17,5)20(18,27)19(28-16)11(21)10(3)6-7-15(13,19)23/h9-12,21-27H,6-8H2,1-5H3
• InChI Key: POSDEVOSMOCDHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₈
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.20971797 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.38
• H-Bond Acceptor: 8
• H-Bond Donor: 7
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8072	80.72%
Caco-2	-	0.7738	77.38%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5410	54.10%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.9087	90.87%
OATP1B3 inhibitior	+	0.9310	93.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6571	65.71%
BSEP inhibitior	-	0.9245	92.45%
P-glycoprotein inhibitior	-	0.8255	82.55%
P-glycoprotein substrate	-	0.5956	59.56%
CYP3A4 substrate	+	0.6148	61.48%
CYP2C9 substrate	-	0.6083	60.83%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	-	0.8746	87.46%
CYP2C9 inhibition	-	0.8692	86.92%
CYP2C19 inhibition	-	0.8206	82.06%
CYP2D6 inhibition	-	0.9511	95.11%
CYP1A2 inhibition	-	0.7986	79.86%
CYP2C8 inhibition	-	0.7894	78.94%
CYP inhibitory promiscuity	-	0.9777	97.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6463	64.63%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.9524	95.24%
Skin irritation	-	0.5724	57.24%
Skin corrosion	-	0.8885	88.85%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6537	65.37%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5324	53.24%
skin sensitisation	-	0.8504	85.04%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7501	75.01%
Acute Oral Toxicity (c)	III	0.3819	38.19%
Estrogen receptor binding	+	0.6609	66.09%
Androgen receptor binding	+	0.7581	75.81%
Thyroid receptor binding	+	0.6739	67.39%
Glucocorticoid receptor binding	+	0.5762	57.62%
Aromatase binding	+	0.7436	74.36%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8869	88.69%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9253	92.53%

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	97.66%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.53%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	85.37%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.48%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.57%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.84%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.71%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.07%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.57%	97.14%

Plants that contains it

• Persea indica

Cross-Links

• PubChem: 14588812
• LOTUS: LTS0123393
• wikiData: Q105212641