Brassicicene I

Details

• Internal ID: a351619a-9373-47f4-91cd-a343951a8b7a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Fusicoccane diterpenoids
• IUPAC Name: (1R,2E,4R,7S,8R,9S)-4-(methoxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-diene-4,9-diol
• InChI: InChI=1S/C21H34O3/c1-13(2)15-6-8-20(4)11-18-16(7-9-21(18,23)12-24-5)14(3)19(22)10-17(15)20/h11,13-14,16,19,22-23H,6-10,12H2,1-5H3/b18-11+/t14-,16+,19+,20-,21+/m1/s1
• InChI Key: PLJKAXMGXOUMBM-LAIHVRMUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₃
• Molecular Weight: 334.50 g/mol
• Exact Mass: 334.25079494 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.85
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8270	82.70%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7165	71.65%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	+	0.9658	96.58%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7333	73.33%
BSEP inhibitior	-	0.5870	58.70%
P-glycoprotein inhibitior	-	0.8899	88.99%
P-glycoprotein substrate	-	0.6047	60.47%
CYP3A4 substrate	+	0.6356	63.56%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.7447	74.47%
CYP3A4 inhibition	-	0.7795	77.95%
CYP2C9 inhibition	-	0.6994	69.94%
CYP2C19 inhibition	-	0.8144	81.44%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	-	0.8078	80.78%
CYP2C8 inhibition	-	0.6907	69.07%
CYP inhibitory promiscuity	-	0.9041	90.41%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6452	64.52%
Eye corrosion	-	0.9856	98.56%
Eye irritation	-	0.7824	78.24%
Skin irritation	-	0.6261	62.61%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.7624	76.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.4528	45.28%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5246	52.46%
skin sensitisation	-	0.7180	71.80%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7563	75.63%
Acute Oral Toxicity (c)	III	0.5426	54.26%
Estrogen receptor binding	-	0.5826	58.26%
Androgen receptor binding	+	0.5695	56.95%
Thyroid receptor binding	+	0.8135	81.35%
Glucocorticoid receptor binding	+	0.7413	74.13%
Aromatase binding	-	0.5326	53.26%
PPAR gamma	-	0.6611	66.11%
Honey bee toxicity	-	0.8458	84.58%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8749	87.49%

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	98.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.33%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.97%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.20%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	90.56%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.92%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.69%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.59%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.18%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.92%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.27%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.01%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.20%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.71%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586618
• LOTUS: LTS0052217
• wikiData: Q77510402