Sugikurojin E

Details

• Internal ID: cb222d97-d7a6-407d-9d30-7fc70a2881b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(4bS,8aS,9R,10R)-3,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)C(C(C3C2(CCCC3(C)C)C)OC(=O)C)O)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)[C@H]([C@@H]([C@@H]3[C@@]2(CCCC3(C)C)C)OC(=O)C)O)O
• InChI: InChI=1S/C22H32O4/c1-12(2)14-10-15-16(11-17(14)24)22(6)9-7-8-21(4,5)20(22)19(18(15)25)26-13(3)23/h10-12,18-20,24-25H,7-9H2,1-6H3/t18-,19+,20+,22-/m1/s1
• InChI Key: AMKZEPMOTWRTSJ-FCIYXJNOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₄
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.58
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• [(4bS,8aS,9R,10R)-3,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.7214	72.14%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8548	85.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8753	87.53%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5247	52.47%
P-glycoprotein inhibitior	-	0.6992	69.92%
P-glycoprotein substrate	-	0.7474	74.74%
CYP3A4 substrate	+	0.6477	64.77%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.7769	77.69%
CYP3A4 inhibition	-	0.8706	87.06%
CYP2C9 inhibition	-	0.7319	73.19%
CYP2C19 inhibition	-	0.8571	85.71%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	+	0.6563	65.63%
CYP2C8 inhibition	-	0.6594	65.94%
CYP inhibitory promiscuity	-	0.9021	90.21%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6003	60.03%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9241	92.41%
Skin irritation	-	0.6023	60.23%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6144	61.44%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5959	59.59%
skin sensitisation	-	0.8231	82.31%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6443	64.43%
Acute Oral Toxicity (c)	III	0.7379	73.79%
Estrogen receptor binding	-	0.4764	47.64%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6972	69.72%
Glucocorticoid receptor binding	+	0.7653	76.53%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6870	68.70%
Honey bee toxicity	-	0.6965	69.65%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6850	68.50%
Fish aquatic toxicity	+	0.9974	99.74%

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	98.76%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.69%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	94.02%	83.82%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.28%	99.15%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.42%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	89.14%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.52%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.29%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.01%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.52%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.91%	91.07%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.02%	90.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.43%	91.03%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.56%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.24%	92.62%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.24%	95.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.20%	92.88%

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: 11624685
• NPASS: NPC307323
• LOTUS: LTS0230530
• wikiData: Q104914711