Penduliflaworosin

Details

• Internal ID: b71477a3-1fc9-4b6b-9a6a-5f67435591a1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: methyl (1R,5R,5'S,6R)-5'-(furan-3-yl)-1,6-dimethyl-2'-oxospiro[2,3,4,6,7,8-hexahydronaphthalene-5,3'-oxolane]-1-carboxylate
• InChI: InChI=1S/C21H26O5/c1-13-6-7-15-16(5-4-9-20(15,2)18(22)24-3)21(13)11-17(26-19(21)23)14-8-10-25-12-14/h8,10,12-13,17H,4-7,9,11H2,1-3H3/t13-,17+,20-,21-/m1/s1
• InChI Key: CRSACJNXOSEYLN-GJBMWOIVSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₅
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.17802393 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL2208216

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.7671	76.71%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7483	74.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7501	75.01%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.7839	78.39%
P-glycoprotein inhibitior	-	0.4373	43.73%
P-glycoprotein substrate	-	0.7025	70.25%
CYP3A4 substrate	+	0.6538	65.38%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.7997	79.97%
CYP3A4 inhibition	+	0.5532	55.32%
CYP2C9 inhibition	-	0.7732	77.32%
CYP2C19 inhibition	-	0.8194	81.94%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.7643	76.43%
CYP2C8 inhibition	-	0.5706	57.06%
CYP inhibitory promiscuity	-	0.7410	74.10%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4511	45.11%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9348	93.48%
Skin irritation	-	0.6941	69.41%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.7270	72.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.9195	91.95%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8604	86.04%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7181	71.81%
Acute Oral Toxicity (c)	III	0.3086	30.86%
Estrogen receptor binding	+	0.7721	77.21%
Androgen receptor binding	+	0.5757	57.57%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.7747	77.47%
Aromatase binding	+	0.5410	54.10%
PPAR gamma	-	0.5600	56.00%
Honey bee toxicity	-	0.8703	87.03%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6304	63.04%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.12%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.25%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	84.93%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.17%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.10%	99.23%
CHEMBL2039	P27338	Monoamine oxidase B	80.92%	92.51%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.66%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.00%	94.00%

Plants that contains it

• Croton penduliflorus

Cross-Links

• PubChem: 71457894
• LOTUS: LTS0086286
• wikiData: Q104968777