trans-Norbixin

Details

• Internal ID: 3a19016d-89b5-49af-bfb5-88b10f5d8ca7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Acyclic diterpenoids
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
• SMILES (Canonical): CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)[O-])C=CC=C(C)C=CC(=O)[O-]
• SMILES (Isomeric): C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C(=O)[O-])/C)/C)/C=C/C=C(/C=C/C(=O)[O-])\C
• InChI: InChI=1S/C24H28O4/c1-19(11-7-13-21(3)15-17-23(25)26)9-5-6-10-20(2)12-8-14-22(4)16-18-24(27)28/h5-18H,1-4H3,(H,25,26)(H,27,28)/p-2/b6-5+,11-7+,12-8+,17-15+,18-16+,19-9+,20-10+,21-13+,22-14+
• InChI Key: ZVKOASAVGLETCT-UOGKPENDSA-L
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆O₄-₂
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.18310931 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 3.05
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9291	92.91%
Caco-2	+	0.4935	49.35%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7096	70.96%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9663	96.63%
P-glycoprotein inhibitior	-	0.4300	43.00%
P-glycoprotein substrate	-	0.9749	97.49%
CYP3A4 substrate	-	0.5996	59.96%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.8998	89.98%
CYP3A4 inhibition	-	0.9158	91.58%
CYP2C9 inhibition	-	0.8898	88.98%
CYP2C19 inhibition	-	0.9236	92.36%
CYP2D6 inhibition	-	0.9279	92.79%
CYP1A2 inhibition	-	0.9322	93.22%
CYP2C8 inhibition	-	0.9773	97.73%
CYP inhibitory promiscuity	-	0.9231	92.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6491	64.91%
Carcinogenicity (trinary)	Non-required	0.6748	67.48%
Eye corrosion	+	0.7781	77.81%
Eye irritation	-	0.6282	62.82%
Skin irritation	+	0.6729	67.29%
Skin corrosion	+	0.5747	57.47%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8743	87.43%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6574	65.74%
skin sensitisation	+	0.5733	57.33%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.8456	84.56%
Acute Oral Toxicity (c)	III	0.6432	64.32%
Estrogen receptor binding	+	0.8287	82.87%
Androgen receptor binding	-	0.4871	48.71%
Thyroid receptor binding	+	0.6212	62.12%
Glucocorticoid receptor binding	+	0.6488	64.88%
Aromatase binding	+	0.6862	68.62%
PPAR gamma	+	0.7144	71.44%
Honey bee toxicity	-	0.9012	90.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9429	94.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	92.08%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.96%	96.09%

Plants that contains it

• Swertia calycina

Cross-Links

• PubChem: 25245949
• NPASS: NPC176262