4,5,5,9,13-Pentamethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-6,12-dione

Details

• Internal ID: 7eff27a1-6df7-47e8-a8b4-5cc0d52d66dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: 4,5,5,9,13-pentamethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-6,12-dione
• SMILES (Canonical): CC1(C(=O)CCC2(C1(CCC34C2CC(=O)C(C3)(C=C4)C)C)C)C
• SMILES (Isomeric): CC1(C(=O)CCC2(C1(CCC34C2CC(=O)C(C3)(C=C4)C)C)C)C
• InChI: InChI=1S/C21H30O2/c1-17(2)15(22)6-7-19(4)14-12-16(23)18(3)8-10-21(14,13-18)11-9-20(17,19)5/h8,10,14H,6-7,9,11-13H2,1-5H3
• InChI Key: POJINKAODPGLPR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9972	99.72%
Caco-2	+	0.7980	79.80%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6484	64.84%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9113	91.13%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	+	0.6500	65.00%
BSEP inhibitior	-	0.6834	68.34%
P-glycoprotein inhibitior	-	0.7318	73.18%
P-glycoprotein substrate	-	0.8811	88.11%
CYP3A4 substrate	+	0.5677	56.77%
CYP2C9 substrate	-	0.8052	80.52%
CYP2D6 substrate	-	0.8099	80.99%
CYP3A4 inhibition	-	0.8960	89.60%
CYP2C9 inhibition	-	0.8512	85.12%
CYP2C19 inhibition	-	0.6689	66.89%
CYP2D6 inhibition	-	0.9613	96.13%
CYP1A2 inhibition	-	0.8725	87.25%
CYP2C8 inhibition	-	0.7271	72.71%
CYP inhibitory promiscuity	-	0.9064	90.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5760	57.60%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.9151	91.51%
Skin irritation	+	0.5715	57.15%
Skin corrosion	-	0.9499	94.99%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6804	68.04%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5738	57.38%
skin sensitisation	+	0.7328	73.28%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.6259	62.59%
Acute Oral Toxicity (c)	III	0.6252	62.52%
Estrogen receptor binding	+	0.6873	68.73%
Androgen receptor binding	+	0.7256	72.56%
Thyroid receptor binding	+	0.6512	65.12%
Glucocorticoid receptor binding	-	0.5100	51.00%
Aromatase binding	+	0.7132	71.32%
PPAR gamma	-	0.4921	49.21%
Honey bee toxicity	-	0.8602	86.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.44%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	89.11%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.53%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.35%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.51%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.57%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.44%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.26%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.88%	85.11%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.77%	88.84%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.60%	85.30%

Plants that contains it

• Croton lachnostachyus

Cross-Links

• PubChem: 162949650
• LOTUS: LTS0197146
• wikiData: Q104667411