12-Hydroxy-2,6,6-trimethyl-15-(4-methylpent-3-enyl)-10,13-dioxo-11-propan-2-yltetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-diene-8-carbaldehyde

Details

• Internal ID: 794e82ad-d345-4221-84cb-ce95a10a7b6a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
• IUPAC Name: 12-hydroxy-2,6,6-trimethyl-15-(4-methylpent-3-enyl)-10,13-dioxo-11-propan-2-yltetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-diene-8-carbaldehyde
• SMILES (Canonical): CC(C)C1=C(C(=O)C23CC(=CCC2(C1=O)C(C4C3(CCCC4(C)C)C)C=O)CCC=C(C)C)O
• SMILES (Isomeric): CC(C)C1=C(C(=O)C23CC(=CCC2(C1=O)C(C4C3(CCCC4(C)C)C)C=O)CCC=C(C)C)O
• InChI: InChI=1S/C30H42O4/c1-18(2)10-8-11-20-12-15-29-21(17-31)24-27(5,6)13-9-14-28(24,7)30(29,16-20)26(34)23(32)22(19(3)4)25(29)33/h10,12,17,19,21,24,32H,8-9,11,13-16H2,1-7H3
• InChI Key: WQZGGAOTTJDIFR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₄
• Molecular Weight: 466.70 g/mol
• Exact Mass: 466.30830982 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 6.71
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.5904	59.04%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7779	77.79%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.7811	78.11%
OATP1B3 inhibitior	+	0.8905	89.05%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6314	63.14%
BSEP inhibitior	+	0.9652	96.52%
P-glycoprotein inhibitior	+	0.6846	68.46%
P-glycoprotein substrate	-	0.5395	53.95%
CYP3A4 substrate	+	0.6619	66.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	-	0.8646	86.46%
CYP2C9 inhibition	-	0.8015	80.15%
CYP2C19 inhibition	-	0.8717	87.17%
CYP2D6 inhibition	-	0.9400	94.00%
CYP1A2 inhibition	-	0.7853	78.53%
CYP2C8 inhibition	+	0.5393	53.93%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6269	62.69%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9260	92.60%
Skin irritation	+	0.6476	64.76%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5383	53.83%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5791	57.91%
skin sensitisation	-	0.6269	62.69%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.4928	49.28%
Acute Oral Toxicity (c)	III	0.6061	60.61%
Estrogen receptor binding	+	0.6890	68.90%
Androgen receptor binding	+	0.6793	67.93%
Thyroid receptor binding	+	0.6530	65.30%
Glucocorticoid receptor binding	+	0.8170	81.70%
Aromatase binding	+	0.7680	76.80%
PPAR gamma	+	0.6628	66.28%
Honey bee toxicity	-	0.7810	78.10%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.37%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	94.69%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.11%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.03%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.57%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.31%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	87.02%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.41%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.61%	93.40%
CHEMBL233	P35372	Mu opioid receptor	84.45%	97.93%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.69%	95.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.32%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.10%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.00%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.79%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.27%	92.62%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.05%	83.57%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.80%	85.30%

Plants that contains it

• Taiwania cryptomerioides

Cross-Links

• PubChem: 162967804
• LOTUS: LTS0224146
• wikiData: Q105311073