(1R,2S,3R,4Z,7S,10S,11R)-1,3,11-trihydroxy-4-(2-hydroxy-2-methylpropylidene)-10-methyltricyclo[8.3.1.02,7]tetradec-5-ene-6-carbaldehyde

Details

• Internal ID: 670da898-fb4a-401c-91d3-e779f4a601bf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2S,3R,4Z,7S,10S,11R)-1,3,11-trihydroxy-4-(2-hydroxy-2-methylpropylidene)-10-methyltricyclo[8.3.1.02,7]tetradec-5-ene-6-carbaldehyde
• InChI: InChI=1S/C20H30O5/c1-18(2,24)9-12-8-13(10-21)14-4-6-19(3)11-20(25,7-5-15(19)22)16(14)17(12)23/h8-10,14-17,22-25H,4-7,11H2,1-3H3/b12-9-/t14-,15-,16+,17+,19+,20-/m1/s1
• InChI Key: CQDIAYZLJIWTEM-BCNXPTJWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.20932405 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	-	0.6311	63.11%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6871	68.71%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8266	82.66%
OATP1B3 inhibitior	+	0.8062	80.62%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5821	58.21%
BSEP inhibitior	-	0.7960	79.60%
P-glycoprotein inhibitior	-	0.9019	90.19%
P-glycoprotein substrate	-	0.6028	60.28%
CYP3A4 substrate	+	0.6267	62.67%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8320	83.20%
CYP3A4 inhibition	-	0.7161	71.61%
CYP2C9 inhibition	-	0.7088	70.88%
CYP2C19 inhibition	-	0.7891	78.91%
CYP2D6 inhibition	-	0.9437	94.37%
CYP1A2 inhibition	-	0.8095	80.95%
CYP2C8 inhibition	-	0.5684	56.84%
CYP inhibitory promiscuity	-	0.8808	88.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6255	62.55%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9596	95.96%
Skin irritation	+	0.5571	55.71%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4691	46.91%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.5918	59.18%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.4658	46.58%
Acute Oral Toxicity (c)	I	0.5966	59.66%
Estrogen receptor binding	+	0.8428	84.28%
Androgen receptor binding	+	0.6660	66.60%
Thyroid receptor binding	+	0.6772	67.72%
Glucocorticoid receptor binding	+	0.7277	72.77%
Aromatase binding	+	0.6729	67.29%
PPAR gamma	+	0.5336	53.36%
Honey bee toxicity	-	0.8623	86.23%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9911	99.11%

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	96.39%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.72%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.58%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.17%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.36%	95.89%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.18%	83.57%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.38%	92.94%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.70%	91.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.84%	93.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.50%	96.90%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.47%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21774659
• LOTUS: LTS0112179
• wikiData: Q104967921