Salvadoriol

Details

• Internal ID: 8e965e53-b004-41b9-b66e-8a85d2fb93ec
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,9-diol
• InChI: InChI=1S/C20H30O2/c1-12(2)13-7-8-15-14(17(13)22)11-16(21)18-19(3,4)9-6-10-20(15,18)5/h7-8,12,16,18,21-22H,6,9-11H2,1-5H3/t16-,18+,20-/m1/s1
• InChI Key: YZNPGPYMYZNIQX-IMFGXOCKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 1

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	+	0.7805	78.05%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7519	75.19%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8449	84.49%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7880	78.80%
P-glycoprotein inhibitior	-	0.9037	90.37%
P-glycoprotein substrate	-	0.6024	60.24%
CYP3A4 substrate	+	0.5919	59.19%
CYP2C9 substrate	+	0.6667	66.67%
CYP2D6 substrate	+	0.4510	45.10%
CYP3A4 inhibition	-	0.9064	90.64%
CYP2C9 inhibition	-	0.9278	92.78%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9452	94.52%
CYP1A2 inhibition	+	0.8768	87.68%
CYP2C8 inhibition	-	0.6685	66.85%
CYP inhibitory promiscuity	-	0.7964	79.64%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5911	59.11%
Carcinogenicity (trinary)	Non-required	0.5823	58.23%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9604	96.04%
Skin irritation	-	0.5641	56.41%
Skin corrosion	-	0.9116	91.16%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5416	54.16%
Micronuclear	-	0.9241	92.41%
Hepatotoxicity	+	0.6470	64.70%
skin sensitisation	-	0.6132	61.32%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9000	90.00%
Acute Oral Toxicity (c)	III	0.8378	83.78%
Estrogen receptor binding	+	0.5419	54.19%
Androgen receptor binding	-	0.6079	60.79%
Thyroid receptor binding	+	0.7484	74.84%
Glucocorticoid receptor binding	+	0.7440	74.40%
Aromatase binding	+	0.5700	57.00%
PPAR gamma	+	0.7884	78.84%
Honey bee toxicity	-	0.8328	83.28%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9777	97.77%

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	99.07%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.35%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.20%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.36%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.63%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.57%	93.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.57%	99.15%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.19%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.28%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.71%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.40%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.37%	82.69%

Plants that contains it

• Crossopetalum gaumeri

Cross-Links

• PubChem: 52912457
• LOTUS: LTS0107651
• wikiData: Q105369369