19-Methoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol

Details

• Internal ID: c953016f-7af7-4a08-8fea-b583bab10833
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 19-methoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-8-ol
• SMILES (Canonical): COC1CCC2C(C1)CCC3C2CCC4C5CCC(CC5CC=C4C3)O
• SMILES (Isomeric): COC1CCC2C(C1)CCC3C2CCC4C5CCC(CC5CC=C4C3)O
• InChI: InChI=1S/C24H38O2/c1-26-20-7-9-22-18(14-20)5-3-16-12-15-2-4-17-13-19(25)6-8-21(17)23(15)10-11-24(16)22/h2,16-25H,3-14H2,1H3
• InChI Key: SZAJWRKZJNIUSA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₂
• Molecular Weight: 358.60 g/mol
• Exact Mass: 358.287180451 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.5890	58.90%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5718	57.18%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9109	91.09%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.8878	88.78%
P-glycoprotein inhibitior	-	0.8989	89.89%
P-glycoprotein substrate	-	0.6280	62.80%
CYP3A4 substrate	+	0.5975	59.75%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	+	0.3701	37.01%
CYP3A4 inhibition	-	0.9053	90.53%
CYP2C9 inhibition	-	0.8290	82.90%
CYP2C19 inhibition	-	0.5463	54.63%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	-	0.5408	54.08%
CYP2C8 inhibition	-	0.6325	63.25%
CYP inhibitory promiscuity	-	0.8227	82.27%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5710	57.10%
Eye corrosion	-	0.9635	96.35%
Eye irritation	-	0.9351	93.51%
Skin irritation	-	0.6042	60.42%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6873	68.73%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5461	54.61%
skin sensitisation	-	0.5455	54.55%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.4890	48.90%
Acute Oral Toxicity (c)	III	0.6649	66.49%
Estrogen receptor binding	+	0.5708	57.08%
Androgen receptor binding	+	0.7091	70.91%
Thyroid receptor binding	+	0.5706	57.06%
Glucocorticoid receptor binding	+	0.5419	54.19%
Aromatase binding	-	0.7006	70.06%
PPAR gamma	-	0.5969	59.69%
Honey bee toxicity	-	0.7464	74.64%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8416	84.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.55%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.61%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	83.21%	83.82%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.25%	94.97%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.04%	85.14%

Plants that contains it

• Pinus taiwanensis

Cross-Links

• PubChem: 163007022
• LOTUS: LTS0098549
• wikiData: Q105263920