Curvulaide A

Details

• Internal ID: 3cdd4546-ab87-477a-a0f4-01e82d43dea0
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (2E,4E,6E)-4,6-dimethyl-7-[(6S,8R)-3,6,8-trimethyl-7-oxo-2-(2-oxopropyl)-6,8-dihydro-5H-naphthalen-1-yl]hepta-2,4,6-trienoic acid
• SMILES (Canonical): CC1CC2=C(C(C1=O)C)C(=C(C(=C2)C)CC(=O)C)C=C(C)C=C(C)C=CC(=O)O
• SMILES (Isomeric): C[C@H]1CC2=C([C@H](C1=O)C)C(=C(C(=C2)C)CC(=O)C)/C=C(\C)/C=C(\C)/C=C/C(=O)O
• InChI: InChI=1S/C25H30O4/c1-14(7-8-23(27)28)9-15(2)10-22-21(13-18(5)26)16(3)11-20-12-17(4)25(29)19(6)24(20)22/h7-11,17,19H,12-13H2,1-6H3,(H,27,28)/b8-7+,14-9+,15-10+/t17-,19+/m0/s1
• InChI Key: DBLDTPIVBWACBP-XTQNXRCHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₄
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.21440943 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.98
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.6102	61.02%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7621	76.21%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8756	87.56%
OATP1B3 inhibitior	+	0.9160	91.60%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9628	96.28%
P-glycoprotein inhibitior	+	0.6209	62.09%
P-glycoprotein substrate	-	0.5865	58.65%
CYP3A4 substrate	+	0.5593	55.93%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.7861	78.61%
CYP2C9 inhibition	-	0.6395	63.95%
CYP2C19 inhibition	-	0.7916	79.16%
CYP2D6 inhibition	-	0.7200	72.00%
CYP1A2 inhibition	-	0.5306	53.06%
CYP2C8 inhibition	-	0.6986	69.86%
CYP inhibitory promiscuity	-	0.6908	69.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8279	82.79%
Carcinogenicity (trinary)	Non-required	0.6412	64.12%
Eye corrosion	-	0.9953	99.53%
Eye irritation	-	0.9488	94.88%
Skin irritation	-	0.6183	61.83%
Skin corrosion	-	0.9656	96.56%
Ames mutagenesis	+	0.5592	55.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.6935	69.35%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.5461	54.61%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9684	96.84%
Acute Oral Toxicity (c)	III	0.6555	65.55%
Estrogen receptor binding	+	0.7940	79.40%
Androgen receptor binding	+	0.6078	60.78%
Thyroid receptor binding	+	0.5671	56.71%
Glucocorticoid receptor binding	+	0.8170	81.70%
Aromatase binding	-	0.4830	48.30%
PPAR gamma	+	0.7512	75.12%
Honey bee toxicity	-	0.8745	87.45%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.22%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.47%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.00%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.00%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.03%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.76%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720675
• LOTUS: LTS0260277
• wikiData: Q104974530