petrotetrayndiol C

Details

• Internal ID: 07d4f985-3e59-4d82-9a9b-075f3c77474e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (3Z,18E,25Z,33S,42E,44S)-33,44-dihydroxyhexatetraconta-3,18,25,42-tetraen-1,31,34,45-tetrayn-20-one
• InChI: InChI=1S/C46H68O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-25-30-35-40-45(48)41-36-31-26-20-17-18-21-27-32-37-42-46(49)43-38-33-28-23-22-24-29-34-39-44(47)4-2/h1-2,5-6,17,20,34-35,39-40,44,46-47,49H,7-16,18-19,21-33,36,41H2/b6-5-,20-17-,39-34+,40-35+/t44-,46-/m1/s1
• InChI Key: NDHYGFMCXMXPOB-QHFKMOKLSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₈O₃
• Molecular Weight: 669.00 g/mol
• Exact Mass: 668.51684603 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 14.10
• Atomic LogP (AlogP): 11.31
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 31

Synonyms

• CHEMBL453467

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9482	94.82%
Caco-2	-	0.8393	83.93%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7032	70.32%
OATP2B1 inhibitior	-	0.7158	71.58%
OATP1B1 inhibitior	+	0.8618	86.18%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9408	94.08%
P-glycoprotein inhibitior	+	0.7150	71.50%
P-glycoprotein substrate	-	0.8287	82.87%
CYP3A4 substrate	+	0.5464	54.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8408	84.08%
CYP3A4 inhibition	-	0.7997	79.97%
CYP2C9 inhibition	-	0.7525	75.25%
CYP2C19 inhibition	-	0.8616	86.16%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.6766	67.66%
CYP2C8 inhibition	+	0.4720	47.20%
CYP inhibitory promiscuity	-	0.7428	74.28%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6323	63.23%
Carcinogenicity (trinary)	Non-required	0.6509	65.09%
Eye corrosion	+	0.8495	84.95%
Eye irritation	-	0.8829	88.29%
Skin irritation	-	0.5513	55.13%
Skin corrosion	-	0.7232	72.32%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8185	81.85%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5821	58.21%
skin sensitisation	+	0.5506	55.06%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.8751	87.51%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7891	78.91%
Acute Oral Toxicity (c)	III	0.6295	62.95%
Estrogen receptor binding	+	0.8328	83.28%
Androgen receptor binding	+	0.5729	57.29%
Thyroid receptor binding	+	0.5150	51.50%
Glucocorticoid receptor binding	+	0.5770	57.70%
Aromatase binding	+	0.6166	61.66%
PPAR gamma	+	0.5847	58.47%
Honey bee toxicity	-	0.8589	85.89%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.3775	37.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.79%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.58%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	95.96%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	93.99%	90.17%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%
CHEMBL1829	O15379	Histone deacetylase 3	87.11%	95.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.70%	92.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.30%	95.50%
CHEMBL1781	P11387	DNA topoisomerase I	81.18%	97.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.50%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9986950
• LOTUS: LTS0044267
• wikiData: Q105177557