2-(3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)acetaldehyde

Details

• Internal ID: 3dedf060-de6b-4aa6-b890-b5128276e94d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-(3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)acetaldehyde
• SMILES (Canonical): CC1(CCCC2(C1CCC3(C2CCC(O3)(C)CC=O)C)C)C
• SMILES (Isomeric): CC1(CCCC2(C1CCC3(C2CCC(O3)(C)CC=O)C)C)C
• InChI: InChI=1S/C20H34O2/c1-17(2)9-6-10-19(4)15(17)8-12-20(5)16(19)7-11-18(3,22-20)13-14-21/h14-16H,6-13H2,1-5H3
• InChI Key: CWHLCNVHWBLZRV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 5.15
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8125	81.25%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.4309	43.09%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6709	67.09%
P-glycoprotein substrate	-	0.9094	90.94%
CYP3A4 substrate	+	0.5777	57.77%
CYP2C9 substrate	-	0.6012	60.12%
CYP2D6 substrate	-	0.7652	76.52%
CYP3A4 inhibition	-	0.9283	92.83%
CYP2C9 inhibition	-	0.7114	71.14%
CYP2C19 inhibition	-	0.6262	62.62%
CYP2D6 inhibition	-	0.9490	94.90%
CYP1A2 inhibition	-	0.6545	65.45%
CYP2C8 inhibition	-	0.7001	70.01%
CYP inhibitory promiscuity	-	0.9018	90.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6828	68.28%
Eye corrosion	-	0.9122	91.22%
Eye irritation	-	0.8618	86.18%
Skin irritation	-	0.7394	73.94%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3978	39.78%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5702	57.02%
skin sensitisation	+	0.4767	47.67%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5250	52.50%
Acute Oral Toxicity (c)	III	0.7992	79.92%
Estrogen receptor binding	+	0.7968	79.68%
Androgen receptor binding	-	0.6309	63.09%
Thyroid receptor binding	+	0.7076	70.76%
Glucocorticoid receptor binding	+	0.6426	64.26%
Aromatase binding	+	0.6405	64.05%
PPAR gamma	+	0.5337	53.37%
Honey bee toxicity	-	0.8800	88.00%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8187	81.87%

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	98.70%	97.25%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	89.46%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.16%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.13%	91.11%
CHEMBL233	P35372	Mu opioid receptor	86.81%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.13%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.60%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.66%	96.61%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.24%	99.18%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.50%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.14%	89.00%

Plants that contains it

• Arnica angustifolia
• Baccharis scandens
• Baccharis scoparia
• Haplopappus glutinosus

Cross-Links

• PubChem: 14845522
• LOTUS: LTS0011341
• wikiData: Q104971279