1,2,8,8,15,20,20-Heptamethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-5-carboxylic acid

Details

• Internal ID: 21f2dfe6-463c-432f-bffb-b53f20fcbf95
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 1,2,8,8,15,20,20-heptamethyl-18-oxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-5-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)OC5(C)C)C)C)C2C1)C)C(=O)O)C
• SMILES (Isomeric): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)OC5(C)C)C)C)C2C1)C)C(=O)O)C
• InChI: InChI=1S/C30H46O4/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)34-26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)
• InChI Key: IVNWEUTZHBKHJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₆O₄
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.33960994 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 7.17
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8388	83.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7733	77.33%
OATP1B3 inhibitior	-	0.2546	25.46%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6179	61.79%
BSEP inhibitior	+	0.9599	95.99%
P-glycoprotein inhibitior	-	0.5650	56.50%
P-glycoprotein substrate	-	0.8397	83.97%
CYP3A4 substrate	+	0.6374	63.74%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8726	87.26%
CYP3A4 inhibition	-	0.7295	72.95%
CYP2C9 inhibition	-	0.8365	83.65%
CYP2C19 inhibition	-	0.8802	88.02%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	-	0.6655	66.55%
CYP2C8 inhibition	+	0.4442	44.42%
CYP inhibitory promiscuity	-	0.9551	95.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6770	67.70%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9189	91.89%
Skin irritation	+	0.5421	54.21%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5183	51.83%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.6069	60.69%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.5268	52.68%
Acute Oral Toxicity (c)	III	0.6851	68.51%
Estrogen receptor binding	+	0.7569	75.69%
Androgen receptor binding	+	0.6861	68.61%
Thyroid receptor binding	+	0.6626	66.26%
Glucocorticoid receptor binding	+	0.8507	85.07%
Aromatase binding	+	0.7302	73.02%
PPAR gamma	+	0.6408	64.08%
Honey bee toxicity	-	0.8932	89.32%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9967	99.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.11%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.52%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.41%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.85%	96.77%
CHEMBL2581	P07339	Cathepsin D	86.67%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.33%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.51%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.14%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.45%	95.89%

Plants that contains it

• Albizia gummifera

Cross-Links

• PubChem: 75576516
• LOTUS: LTS0242077
• wikiData: Q105121155