CID 16079976

Details

• Internal ID: 200103f6-4ad6-4323-863d-22f335a39e4f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
• IUPAC Name: [(1S,2S,3aR,5E,7S,11R,12E,13aS)-3a-acetyloxy-7,11-dihydroxy-2,5,8,8,12-pentamethyl-4,9-dioxo-2,3,7,10,11,13a-hexahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
• InChI: InChI=1S/C29H36O8/c1-16-12-21-25(36-27(35)20-10-8-7-9-11-20)18(3)15-29(21,37-19(4)30)26(34)17(2)13-23(32)28(5,6)24(33)14-22(16)31/h7-13,18,21-23,25,31-32H,14-15H2,1-6H3/b16-12+,17-13+/t18-,21-,22+,23-,25-,29+/m0/s1
• InChI Key: LRHZYZQQBGOKEN-YZQLQQNVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₈
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.24101810 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	-	0.7404	74.04%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6922	69.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8637	86.37%
OATP1B3 inhibitior	+	0.8791	87.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9446	94.46%
P-glycoprotein inhibitior	+	0.7987	79.87%
P-glycoprotein substrate	+	0.5597	55.97%
CYP3A4 substrate	+	0.6668	66.68%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8891	88.91%
CYP3A4 inhibition	-	0.7505	75.05%
CYP2C9 inhibition	-	0.7560	75.60%
CYP2C19 inhibition	-	0.7672	76.72%
CYP2D6 inhibition	-	0.9100	91.00%
CYP1A2 inhibition	-	0.7037	70.37%
CYP2C8 inhibition	+	0.5994	59.94%
CYP inhibitory promiscuity	-	0.8655	86.55%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5199	51.99%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9229	92.29%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7024	70.24%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5215	52.15%
skin sensitisation	-	0.5833	58.33%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5240	52.40%
Acute Oral Toxicity (c)	I	0.4026	40.26%
Estrogen receptor binding	+	0.7238	72.38%
Androgen receptor binding	+	0.6475	64.75%
Thyroid receptor binding	+	0.6532	65.32%
Glucocorticoid receptor binding	+	0.8402	84.02%
Aromatase binding	+	0.5538	55.38%
PPAR gamma	+	0.6455	64.55%
Honey bee toxicity	-	0.8008	80.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9920	99.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.33%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.84%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.20%	99.23%
CHEMBL2581	P07339	Cathepsin D	93.47%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.59%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.28%	96.09%
CHEMBL5028	O14672	ADAM10	86.62%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.81%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.52%	83.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.84%	93.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.51%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.96%	91.19%

Plants that contains it

• Euphorbia helioscopia

Cross-Links

• PubChem: 16079976
• NPASS: NPC23539
• LOTUS: LTS0019377
• wikiData: Q105156142