(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid

Details

• Internal ID: 998c653c-6b9b-4493-8298-86247df39369
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-2,6,10,15,19,23-hexamethyl-24-oxotetracosa-2,4,6,8,10,12,14,16,18,20,22-undecaenoic acid
• SMILES (Canonical): CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O)C=CC=C(C)C=CC=C(C)C=O
• SMILES (Isomeric): C/C(=C\C=C\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(\C)/C=O
• InChI: InChI=1S/C30H36O3/c1-24(15-9-17-26(3)19-11-21-28(5)23-31)13-7-8-14-25(2)16-10-18-27(4)20-12-22-29(6)30(32)33/h7-23H,1-6H3,(H,32,33)/b8-7+,15-9+,16-10+,19-11+,20-12+,24-13+,25-14+,26-17+,27-18+,28-21+,29-22+
• InChI Key: HJBGYTGFYJLBGT-KEFRQDFBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₆O₃
• Molecular Weight: 444.60 g/mol
• Exact Mass: 444.26644501 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 7.73
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9843	98.43%
Caco-2	-	0.5352	53.52%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7591	75.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8459	84.59%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9876	98.76%
P-glycoprotein inhibitior	+	0.6986	69.86%
P-glycoprotein substrate	-	0.9482	94.82%
CYP3A4 substrate	-	0.5828	58.28%
CYP2C9 substrate	-	0.7746	77.46%
CYP2D6 substrate	-	0.9091	90.91%
CYP3A4 inhibition	-	0.9218	92.18%
CYP2C9 inhibition	-	0.9045	90.45%
CYP2C19 inhibition	-	0.9603	96.03%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9709	97.09%
CYP2C8 inhibition	-	0.9635	96.35%
CYP inhibitory promiscuity	-	0.9641	96.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6676	66.76%
Carcinogenicity (trinary)	Non-required	0.6942	69.42%
Eye corrosion	+	0.9200	92.00%
Eye irritation	-	0.7354	73.54%
Skin irritation	+	0.8290	82.90%
Skin corrosion	+	0.8628	86.28%
Ames mutagenesis	+	0.5463	54.63%
Human Ether-a-go-go-Related Gene inhibition	+	0.6549	65.49%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.6720	67.20%
skin sensitisation	+	0.8047	80.47%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.8111	81.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.7412	74.12%
Acute Oral Toxicity (c)	III	0.7320	73.20%
Estrogen receptor binding	+	0.8849	88.49%
Androgen receptor binding	-	0.7584	75.84%
Thyroid receptor binding	+	0.7331	73.31%
Glucocorticoid receptor binding	+	0.7248	72.48%
Aromatase binding	+	0.5811	58.11%
PPAR gamma	+	0.8075	80.75%
Honey bee toxicity	-	0.9449	94.49%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8864	88.64%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.10%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.02%	96.09%

Plants that contains it

• Citrus trifoliata
• Pogostemon cablin
• Scrophularia ningpoensis

Cross-Links

• PubChem: 11853919
• NPASS: NPC82026