Neocrotocembraneic Acid

Details

• Internal ID: 4df149d8-c215-4fe0-9db4-4ee14986f569
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids
• IUPAC Name: (1E,5E,9E,11E)-5,9-dimethyl-12-propan-2-ylcyclotetradeca-1,5,9,11-tetraene-1-carboxylic acid
• InChI: InChI=1S/C20H30O2/c1-15(2)18-12-11-17(4)8-5-7-16(3)9-6-10-19(14-13-18)20(21)22/h7,10-12,15H,5-6,8-9,13-14H2,1-4H3,(H,21,22)/b16-7+,17-11+,18-12+,19-10+
• InChI Key: PJVZQWKLUCVIQA-UTPOLXMRSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.83
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• CHEMBL508979
• NSC709860
• NSC-709860

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.8155	81.55%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5085	50.85%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9600	96.00%
OATP1B3 inhibitior	+	0.8014	80.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9119	91.19%
P-glycoprotein inhibitior	-	0.7572	75.72%
P-glycoprotein substrate	-	0.9544	95.44%
CYP3A4 substrate	-	0.6372	63.72%
CYP2C9 substrate	+	0.8284	82.84%
CYP2D6 substrate	-	0.9201	92.01%
CYP3A4 inhibition	-	0.9117	91.17%
CYP2C9 inhibition	-	0.6530	65.30%
CYP2C19 inhibition	-	0.7601	76.01%
CYP2D6 inhibition	-	0.9419	94.19%
CYP1A2 inhibition	-	0.7461	74.61%
CYP2C8 inhibition	-	0.9433	94.33%
CYP inhibitory promiscuity	-	0.8993	89.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7828	78.28%
Carcinogenicity (trinary)	Non-required	0.6452	64.52%
Eye corrosion	-	0.7203	72.03%
Eye irritation	-	0.6502	65.02%
Skin irritation	+	0.5330	53.30%
Skin corrosion	-	0.9809	98.09%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6791	67.91%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.8060	80.60%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5802	58.02%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5220	52.20%
Estrogen receptor binding	-	0.7826	78.26%
Androgen receptor binding	-	0.5191	51.91%
Thyroid receptor binding	+	0.6704	67.04%
Glucocorticoid receptor binding	-	0.4640	46.40%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8285	82.85%
Honey bee toxicity	-	0.9480	94.80%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9942	99.42%

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	91.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.29%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.67%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.48%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	84.71%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.42%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.91%	95.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.19%	96.47%

Plants that contains it

• Chrozophora oblongifolia

Cross-Links

• PubChem: 5471236
• LOTUS: LTS0006822
• wikiData: Q105210181