CID 139583327

Details

• Internal ID: e9fad880-ed29-4104-b132-b82cbfe79bd4
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (3R,4S,6S,8S,12R,14R,15R,16R,17Z,19Z,21Z,23Z,25Z,27S,28R)-3-ethyl-4,6,8,12,14,16-hexahydroxy-27,28-dimethyl-2-oxo-1-oxacyclooctacosa-17,19,21,23,25-pentaene-15-carboxylic acid
• SMILES (Canonical): CCC1C(CC(CC(CCCC(CC(C(C(C=CC=CC=CC=CC=CC(C(OC1=O)C)C)O)C(=O)O)O)O)O)O)O
• SMILES (Isomeric): CC[C@@H]1[C@H](C[C@H](C[C@H](CCC[C@H](C[C@H]([C@H]([C@@H](/C=C\C=C/C=C\C=C/C=C\[C@@H]([C@H](OC1=O)C)C)O)C(=O)O)O)O)O)O)O
• InChI: InChI=1S/C32H50O10/c1-4-26-28(37)20-25(35)18-23(33)15-13-16-24(34)19-29(38)30(31(39)40)27(36)17-12-10-8-6-5-7-9-11-14-21(2)22(3)42-32(26)41/h5-12,14,17,21-30,33-38H,4,13,15-16,18-20H2,1-3H3,(H,39,40)/b6-5-,9-7-,10-8-,14-11-,17-12-/t21-,22+,23-,24+,25-,26+,27+,28-,29+,30-/m0/s1
• InChI Key: CBRAUJSCEKZDDA-AJJPPEHYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₁₀
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.34039779 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 2.58
• H-Bond Acceptor: 9
• H-Bond Donor: 7
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7345	73.45%
Caco-2	-	0.8445	84.45%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7590	75.90%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8360	83.60%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8068	80.68%
P-glycoprotein inhibitior	-	0.5813	58.13%
P-glycoprotein substrate	-	0.5712	57.12%
CYP3A4 substrate	+	0.5947	59.47%
CYP2C9 substrate	-	0.8503	85.03%
CYP2D6 substrate	-	0.8887	88.87%
CYP3A4 inhibition	+	0.5951	59.51%
CYP2C9 inhibition	-	0.9125	91.25%
CYP2C19 inhibition	-	0.7611	76.11%
CYP2D6 inhibition	-	0.9325	93.25%
CYP1A2 inhibition	-	0.9391	93.91%
CYP2C8 inhibition	-	0.7830	78.30%
CYP inhibitory promiscuity	-	0.9669	96.69%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7267	72.67%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.9366	93.66%
Skin irritation	-	0.6923	69.23%
Skin corrosion	-	0.9395	93.95%
Ames mutagenesis	-	0.6937	69.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7542	75.42%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.7462	74.62%
skin sensitisation	-	0.8700	87.00%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6047	60.47%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5436	54.36%
Acute Oral Toxicity (c)	III	0.5712	57.12%
Estrogen receptor binding	+	0.7871	78.71%
Androgen receptor binding	+	0.5559	55.59%
Thyroid receptor binding	+	0.5189	51.89%
Glucocorticoid receptor binding	+	0.6324	63.24%
Aromatase binding	-	0.5279	52.79%
PPAR gamma	+	0.5660	56.60%
Honey bee toxicity	-	0.8729	87.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8670	86.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.77%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.71%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.57%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.36%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583327
• LOTUS: LTS0271222
• wikiData: Q75059111