Chrysantherol

Details

• Internal ID: 1fd848a9-feee-445c-9208-af1c1d784450
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-methyl-10-methylidene-7-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-9-ol
• SMILES (Canonical): CC(=C)C1CCC2(CCC3C(=C)C2(C1O3)O)C
• SMILES (Isomeric): CC(=C)C1CCC2(CCC3C(=C)C2(C1O3)O)C
• InChI: InChI=1S/C15H22O2/c1-9(2)11-5-7-14(4)8-6-12-10(3)15(14,16)13(11)17-12/h11-13,16H,1,3,5-8H2,2,4H3
• InChI Key: IMIAOSAKRWYJIZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 4-methyl-10-methylidene-7-prop-1-en-2-yl-11-oxatricyclo(6.2.1.04,9)undecan-9-ol
• 4-methyl-10-methylidene-7-prop-1-en-2-yl-11-oxatricyclo[6.2.1.04,9]undecan-9-ol
• RefChem:125957
• SCHEMBL30368651
• CHEBI:81215
• C17609
• Q27155161

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.5617	56.17%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4486	44.86%
OATP2B1 inhibitior	-	0.8491	84.91%
OATP1B1 inhibitior	+	0.9147	91.47%
OATP1B3 inhibitior	+	0.9204	92.04%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.9398	93.98%
P-glycoprotein inhibitior	-	0.9325	93.25%
P-glycoprotein substrate	-	0.8677	86.77%
CYP3A4 substrate	+	0.5246	52.46%
CYP2C9 substrate	-	0.5754	57.54%
CYP2D6 substrate	-	0.7788	77.88%
CYP3A4 inhibition	-	0.7231	72.31%
CYP2C9 inhibition	-	0.8304	83.04%
CYP2C19 inhibition	-	0.5138	51.38%
CYP2D6 inhibition	-	0.9373	93.73%
CYP1A2 inhibition	+	0.6192	61.92%
CYP2C8 inhibition	-	0.8291	82.91%
CYP inhibitory promiscuity	-	0.7718	77.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.4737	47.37%
Eye corrosion	-	0.9856	98.56%
Eye irritation	+	0.5271	52.71%
Skin irritation	-	0.5635	56.35%
Skin corrosion	-	0.9163	91.63%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7032	70.32%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5532	55.32%
skin sensitisation	-	0.6967	69.67%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7187	71.87%
Acute Oral Toxicity (c)	III	0.5012	50.12%
Estrogen receptor binding	-	0.5544	55.44%
Androgen receptor binding	+	0.5556	55.56%
Thyroid receptor binding	-	0.5967	59.67%
Glucocorticoid receptor binding	-	0.5117	51.17%
Aromatase binding	-	0.5775	57.75%
PPAR gamma	-	0.5981	59.81%
Honey bee toxicity	-	0.9222	92.22%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9823	98.23%

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	96.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.11%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.84%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.49%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.32%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.23%	92.94%
CHEMBL1977	P11473	Vitamin D receptor	81.95%	99.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.23%	95.50%

Plants that contains it

• Chrysanthemum indicum

Cross-Links

• PubChem: 46173954
• NPASS: NPC112099
• LOTUS: LTS0178090
• wikiData: Q27155161