14-(Hydroxymethyl)-2,5,8,8,11,20,21-heptamethyl-18-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosane-17,19-dione

Details

• Internal ID: 9cd1849a-ae22-4f65-8bf2-77b820ca7629
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 14-(hydroxymethyl)-2,5,8,8,11,20,21-heptamethyl-18-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricosane-17,19-dione
• SMILES (Canonical): CC1C(=O)OC(=O)CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)CO)C
• SMILES (Isomeric): CC1C(=O)OC(=O)CC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)C)C)C)C)CO)C
• InChI: InChI=1S/C30H48O4/c1-19-24(33)34-23(32)16-21-27(19,5)9-8-20-28(6)13-12-26(4)11-10-25(2,3)17-22(26)29(28,7)14-15-30(20,21)18-31/h19-22,31H,8-18H2,1-7H3
• InChI Key: PAWRHQGDEKISOW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 6.54
• H-Bond Acceptor: 4
• 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	+	0.9572	95.72%
Caco-2	-	0.5641	56.41%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7529	75.29%
OATP2B1 inhibitior	-	0.7212	72.12%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.8897	88.97%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.6181	61.81%
BSEP inhibitior	+	0.9346	93.46%
P-glycoprotein inhibitior	-	0.5638	56.38%
P-glycoprotein substrate	-	0.8018	80.18%
CYP3A4 substrate	+	0.6489	64.89%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8345	83.45%
CYP3A4 inhibition	-	0.7347	73.47%
CYP2C9 inhibition	-	0.7362	73.62%
CYP2C19 inhibition	-	0.8489	84.89%
CYP2D6 inhibition	-	0.9667	96.67%
CYP1A2 inhibition	-	0.7951	79.51%
CYP2C8 inhibition	-	0.7366	73.66%
CYP inhibitory promiscuity	-	0.9796	97.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7020	70.20%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.7378	73.78%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3757	37.57%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6365	63.65%
skin sensitisation	-	0.8822	88.22%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5801	58.01%
Acute Oral Toxicity (c)	III	0.5877	58.77%
Estrogen receptor binding	+	0.7571	75.71%
Androgen receptor binding	+	0.7158	71.58%
Thyroid receptor binding	+	0.5550	55.50%
Glucocorticoid receptor binding	+	0.7340	73.40%
Aromatase binding	+	0.6977	69.77%
PPAR gamma	+	0.5645	56.45%
Honey bee toxicity	-	0.8341	83.41%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9863	98.63%

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	94.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.93%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.09%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.93%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.03%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.97%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.56%	93.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.78%	96.38%

Plants that contains it

• Crossopetalum parviflorum

Cross-Links

• PubChem: 162860044
• LOTUS: LTS0132504
• wikiData: Q105204906