Chinensone G

Details

• Internal ID: 53ff97d9-cc40-40a3-bb6a-bc6df82df9e4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 3-hydroxysteroids
• IUPAC Name: (2R,4S,4aR,6aS,6aS,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,8,13,14,14b-octahydropicene-3,6-dione
• SMILES (Canonical): CC1CC2C3(CCC4(C(=CCC5=C(C(=C(C=C54)O)O)C)C3(C(=O)CC2(C(C1=O)O)C)C)C)C
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@@]3(CC[C@@]4(C(=CCC5=C(C(=C(C=C54)O)O)C)[C@]3(C(=O)C[C@]2([C@@H](C1=O)O)C)C)C)C
• InChI: InChI=1S/C28H36O5/c1-14-11-20-26(4,24(33)22(14)31)13-21(30)28(6)19-8-7-16-15(2)23(32)18(29)12-17(16)25(19,3)9-10-27(20,28)5/h8,12,14,20,24,29,32-33H,7,9-11,13H2,1-6H3/t14-,20-,24-,25+,26-,27+,28+/m1/s1
• InChI Key: OBZDCHOMDAAKTD-WYVBECSISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₅
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.25627424 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9926	99.26%
Caco-2	+	0.5604	56.04%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8706	87.06%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8724	87.24%
OATP1B3 inhibitior	+	0.8152	81.52%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6321	63.21%
BSEP inhibitior	+	0.9241	92.41%
P-glycoprotein inhibitior	-	0.5823	58.23%
P-glycoprotein substrate	-	0.5965	59.65%
CYP3A4 substrate	+	0.6984	69.84%
CYP2C9 substrate	+	0.5811	58.11%
CYP2D6 substrate	-	0.7392	73.92%
CYP3A4 inhibition	-	0.7394	73.94%
CYP2C9 inhibition	-	0.8044	80.44%
CYP2C19 inhibition	-	0.6841	68.41%
CYP2D6 inhibition	-	0.9114	91.14%
CYP1A2 inhibition	+	0.6802	68.02%
CYP2C8 inhibition	+	0.5133	51.33%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6141	61.41%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9141	91.41%
Skin irritation	-	0.5373	53.73%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6881	68.81%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.6209	62.09%
skin sensitisation	-	0.7533	75.33%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4536	45.36%
Acute Oral Toxicity (c)	III	0.5043	50.43%
Estrogen receptor binding	+	0.7331	73.31%
Androgen receptor binding	+	0.7529	75.29%
Thyroid receptor binding	+	0.6383	63.83%
Glucocorticoid receptor binding	+	0.6719	67.19%
Aromatase binding	+	0.7617	76.17%
PPAR gamma	+	0.5908	59.08%
Honey bee toxicity	-	0.8031	80.31%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
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
CHEMBL1951	P21397	Monoamine oxidase A	98.94%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.14%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.39%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.95%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	86.83%	95.52%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.71%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.68%	99.15%
CHEMBL1937	Q92769	Histone deacetylase 2	86.64%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.55%	100.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.79%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.96%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.80%	93.40%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.51%	82.69%
CHEMBL4208	P20618	Proteasome component C5	84.02%	90.00%
CHEMBL2581	P07339	Cathepsin D	82.92%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.82%	89.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.75%	91.03%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.32%	82.38%

Plants that contains it

• Adenopeltis serrata
• Bituminaria bituminosa
• Centaurea seridis
• Chrozophora tinctoria
• Cneorum pulverulentum
• Dalbergia stipulacea
• Delphinium ajacis
• Elaeagnus commutata
• Eucalyptus flocktoniae
• Flindersia brayleyana
• Heracleum sphondylium
• Jungermannia obovata
• Kummerowia striata
• Mascarenhasia arborescens
• Meconopsis napaulensis
• Merremia umbellata
• Millettia conraui
• Palafoxia rosea
• Pedicularis condensata
• Perityle vaseyi
• Phoebe formosana
• Piloselloides hirsuta
• Plectranthus garckeanus
• Porella swartziana
• Quercus mongolica
• Rheum webbianum
• Salacia chinensis
• Salvia coulteri
• Satureja cuneifolia
• Senecio flavus
• Sida cordifolia
• Solanum sisymbriifolium
• Thymbra spicata
• Turraeanthus mannii

Cross-Links

• PubChem: 11733114
• NPASS: NPC105863
• LOTUS: LTS0207719
• wikiData: Q105189228