Sugikurojin J

Details

• Internal ID: a60dce44-6adb-46e0-9176-ecf32cbe8060
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(4aS,9R,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] (1R,4aR,4bR,7R,10aR)-7-ethenyl-1,4a,7-trimethyl-9-oxo-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboperoxoate
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)C(CC3C2(CCCC3(C)C)C)OOC(=O)C4(CCCC5(C4CC(=O)C6=CC(CCC65)(C)C=C)C)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)[C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OOC(=O)[C@@]4(CCC[C@]5([C@H]4CC(=O)C6=C[C@@](CC[C@@H]65)(C)C=C)C)C)O
• InChI: InChI=1S/C40H56O5/c1-10-37(6)18-13-28-27(23-37)31(42)21-34-38(28,7)16-12-17-40(34,9)35(43)45-44-32-22-33-36(4,5)14-11-15-39(33,8)29-20-30(41)25(24(2)3)19-26(29)32/h10,19-20,23-24,28,32-34,41H,1,11-18,21-22H2,2-9H3/t28-,32+,33-,34+,37-,38+,39+,40+/m0/s1
• InChI Key: DWLHCWUIQVURCE-KCACFXOTSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₆O₅
• Molecular Weight: 616.90 g/mol
• Exact Mass: 616.41277488 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 10.90
• Atomic LogP (AlogP): 9.83
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	-	0.7673	76.73%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8129	81.29%
OATP2B1 inhibitior	-	0.7141	71.41%
OATP1B1 inhibitior	+	0.8496	84.96%
OATP1B3 inhibitior	-	0.2503	25.03%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9901	99.01%
P-glycoprotein inhibitior	+	0.8338	83.38%
P-glycoprotein substrate	+	0.6009	60.09%
CYP3A4 substrate	+	0.7216	72.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.6092	60.92%
CYP2C9 inhibition	-	0.6665	66.65%
CYP2C19 inhibition	-	0.6063	60.63%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	+	0.5476	54.76%
CYP2C8 inhibition	+	0.7142	71.42%
CYP inhibitory promiscuity	-	0.8925	89.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8143	81.43%
Carcinogenicity (trinary)	Non-required	0.6326	63.26%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9225	92.25%
Skin irritation	-	0.6276	62.76%
Skin corrosion	-	0.9519	95.19%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5177	51.77%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.6084	60.84%
skin sensitisation	-	0.7291	72.91%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7106	71.06%
Acute Oral Toxicity (c)	III	0.5913	59.13%
Estrogen receptor binding	+	0.7137	71.37%
Androgen receptor binding	+	0.6853	68.53%
Thyroid receptor binding	+	0.5748	57.48%
Glucocorticoid receptor binding	+	0.8350	83.50%
Aromatase binding	+	0.7205	72.05%
PPAR gamma	+	0.6914	69.14%
Honey bee toxicity	-	0.6422	64.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.13%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.97%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	94.01%	95.69%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	93.21%	97.53%
CHEMBL238	Q01959	Dopamine transporter	91.83%	95.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.68%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.24%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.92%	96.77%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.37%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.71%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.66%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.39%	91.07%
CHEMBL4040	P28482	MAP kinase ERK2	87.58%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.00%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	86.77%	97.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.43%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.85%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.50%	95.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.44%	93.04%
CHEMBL1937	Q92769	Histone deacetylase 2	84.22%	94.75%
CHEMBL261	P00915	Carbonic anhydrase I	82.63%	96.76%
CHEMBL217	P14416	Dopamine D2 receptor	82.53%	95.62%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.44%	92.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.71%	93.03%
CHEMBL3242	O43570	Carbonic anhydrase XII	81.68%	97.37%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.66%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.39%	86.33%

Plants that contains it

• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lophostemon confertus
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 11549006
• NPASS: NPC275471
• LOTUS: LTS0100723
• wikiData: Q104990598