N,2,7,8,10,19,19-heptamethyl-5-oxa-7-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-12,14-dien-18-amine

Details

• Internal ID: 4518da6d-5aed-47e5-afec-59f081e36996
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: N,2,7,8,10,19,19-heptamethyl-5-oxa-7-azapentacyclo[11.9.0.02,10.04,9.015,20]docosa-12,14-dien-18-amine
• SMILES (Canonical): CC1C2C(CC3(C2(CC=C4C3CCC5C(=C4)CCC(C5(C)C)NC)C)C)OCN1C
• SMILES (Isomeric): CC1C2C(CC3(C2(CC=C4C3CCC5C(=C4)CCC(C5(C)C)NC)C)C)OCN1C
• InChI: InChI=1S/C27H44N2O/c1-17-24-22(30-16-29(17)7)15-27(5)21-10-9-20-18(8-11-23(28-6)25(20,2)3)14-19(21)12-13-26(24,27)4/h12,14,17,20-24,28H,8-11,13,15-16H2,1-7H3
• InChI Key: DLPHGNHSDIDDPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄N₂O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.345364031 g/mol
• Topological Polar Surface Area (TPSA): 24.50 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.39
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9742	97.42%
Caco-2	+	0.6547	65.47%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.5858	58.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8549	85.49%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.7117	71.17%
P-glycoprotein inhibitior	-	0.5082	50.82%
P-glycoprotein substrate	+	0.5836	58.36%
CYP3A4 substrate	+	0.6799	67.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3840	38.40%
CYP3A4 inhibition	-	0.7171	71.71%
CYP2C9 inhibition	-	0.7774	77.74%
CYP2C19 inhibition	-	0.7835	78.35%
CYP2D6 inhibition	-	0.8048	80.48%
CYP1A2 inhibition	-	0.7867	78.67%
CYP2C8 inhibition	+	0.4617	46.17%
CYP inhibitory promiscuity	-	0.8934	89.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6049	60.49%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.9787	97.87%
Skin irritation	-	0.7482	74.82%
Skin corrosion	-	0.8547	85.47%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9321	93.21%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5699	56.99%
skin sensitisation	-	0.8040	80.40%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.6899	68.99%
Acute Oral Toxicity (c)	III	0.5540	55.40%
Estrogen receptor binding	+	0.7951	79.51%
Androgen receptor binding	+	0.7333	73.33%
Thyroid receptor binding	+	0.7273	72.73%
Glucocorticoid receptor binding	+	0.8141	81.41%
Aromatase binding	+	0.7010	70.10%
PPAR gamma	+	0.5702	57.02%
Honey bee toxicity	-	0.7563	75.63%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.8365	83.65%

Targets

Proven Targets:

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	96.14%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.35%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.36%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.24%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	82.93%	88.81%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.04%	94.78%
CHEMBL4072	P07858	Cathepsin B	81.72%	93.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.71%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.47%	95.89%

Plants that contains it

• Buxus papillosa
• Buxus sempervirens

Cross-Links

• PubChem: 74036166
• LOTUS: LTS0111548
• wikiData: Q104888903