Dihydrosolidagenone

Details

• Internal ID: f5942479-420e-42fe-849f-f4800b6532b5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydronaphthalen-1-one
• SMILES (Canonical): CC1CC(=O)C2C(CCCC2(C1(CCC3=COC=C3)O)C)(C)C
• SMILES (Isomeric): C[C@@H]1CC(=O)[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CCCC2(C)C)C
• InChI: InChI=1S/C20H30O3/c1-14-12-16(21)17-18(2,3)8-5-9-19(17,4)20(14,22)10-6-15-7-11-23-13-15/h7,11,13-14,17,22H,5-6,8-10,12H2,1-4H3/t14-,17+,19+,20-/m1/s1
• InChI Key: WXYNTLLTMHKJLZ-PEFDPPPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.38
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8490	84.90%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7517	75.17%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	-	0.4668	46.68%
OATP1B3 inhibitior	+	0.9469	94.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.6837	68.37%
P-glycoprotein substrate	-	0.6886	68.86%
CYP3A4 substrate	+	0.5964	59.64%
CYP2C9 substrate	-	0.6187	61.87%
CYP2D6 substrate	-	0.7499	74.99%
CYP3A4 inhibition	+	0.6210	62.10%
CYP2C9 inhibition	-	0.6984	69.84%
CYP2C19 inhibition	-	0.7012	70.12%
CYP2D6 inhibition	-	0.9413	94.13%
CYP1A2 inhibition	-	0.8551	85.51%
CYP2C8 inhibition	-	0.6222	62.22%
CYP inhibitory promiscuity	-	0.8190	81.90%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6524	65.24%
Eye corrosion	-	0.9939	99.39%
Eye irritation	-	0.9326	93.26%
Skin irritation	-	0.5584	55.84%
Skin corrosion	-	0.9177	91.77%
Ames mutagenesis	-	0.5870	58.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6522	65.22%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6574	65.74%
skin sensitisation	-	0.7626	76.26%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6633	66.33%
Acute Oral Toxicity (c)	III	0.5937	59.37%
Estrogen receptor binding	+	0.8012	80.12%
Androgen receptor binding	+	0.6482	64.82%
Thyroid receptor binding	+	0.5948	59.48%
Glucocorticoid receptor binding	+	0.7124	71.24%
Aromatase binding	+	0.7380	73.80%
PPAR gamma	-	0.6961	69.61%
Honey bee toxicity	-	0.9017	90.17%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	+	0.9839	98.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.01%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.36%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.07%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.73%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.04%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.07%	95.56%
CHEMBL1902	P62942	FK506-binding protein 1A	84.02%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.72%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.72%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.99%	90.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.91%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.51%	100.00%

Plants that contains it

• Abies alba
• Alkanna hirsutissima
• Amsinckia menziesii
• Buddleja davidii
• Calea megacephala
• Cordyline indivisa
• Corydalis cornuta
• Delphinium campylocentrum
• Disepalum plagioneurum
• Eremophila serrulata
• Grindelia hirsutula
• Hakea salicifolia
• Haloxylon salicornicum
• Jasminum grandiflorum
• Leucanthemum maximum
• Melaleuca uncinata
• Mentha arvensis
• Persea indica
• Phegopteris microstegia
• Picris asplenioides subsp. asplenioides
• Piper aequale
• Primula hirsuta
• Putranjiva roxburghii
• Rhododendron ferrugineum
• Rodgersia podophylla
• Salvia nubicola
• Scapania nemorea
• Senecio scandens
• Vallaris solanacea
• Viscum coloratum
• Vitex trifolia

Cross-Links

• PubChem: 101717490
• NPASS: NPC195458
• LOTUS: LTS0246991
• wikiData: Q105321976