Isodoglutinosin A

Details

• Internal ID: 931efe2b-67df-4416-8568-7e301fbe7c49
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: [(1R,3S,4R,8S,9S,10S,13S,16R)-8,16-dihydroxy-5,5,9-trimethyl-14-methylidene-2,15-dioxo-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
• SMILES (Canonical): CC(=O)OC1C2C(CCC(C2(C3CCC4C(C3(C1=O)C(=O)C4=C)O)C)O)(C)C
• SMILES (Isomeric): CC(=O)O[C@H]1[C@H]2[C@]([C@@H]3CC[C@@H]4[C@H]([C@@]3(C1=O)C(=O)C4=C)O)([C@H](CCC2(C)C)O)C
• InChI: InChI=1S/C22H30O6/c1-10-12-6-7-13-21(5)14(24)8-9-20(3,4)16(21)15(28-11(2)23)19(27)22(13,17(10)25)18(12)26/h12-16,18,24,26H,1,6-9H2,2-5H3/t12-,13-,14-,15-,16+,18+,21+,22-/m0/s1
• InChI Key: MFCOHVCBVHYCHP-UVSRJEDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 6
• 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	+	0.9873	98.73%
Caco-2	-	0.5587	55.87%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7498	74.98%
OATP2B1 inhibitior	-	0.8635	86.35%
OATP1B1 inhibitior	+	0.8707	87.07%
OATP1B3 inhibitior	-	0.4004	40.04%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6603	66.03%
BSEP inhibitior	-	0.8233	82.33%
P-glycoprotein inhibitior	-	0.5770	57.70%
P-glycoprotein substrate	-	0.7652	76.52%
CYP3A4 substrate	+	0.6821	68.21%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8731	87.31%
CYP3A4 inhibition	-	0.7966	79.66%
CYP2C9 inhibition	-	0.6460	64.60%
CYP2C19 inhibition	-	0.7275	72.75%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.7354	73.54%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9416	94.16%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6261	62.61%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9021	90.21%
Skin irritation	+	0.5894	58.94%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7492	74.92%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5584	55.84%
skin sensitisation	-	0.7094	70.94%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6786	67.86%
Acute Oral Toxicity (c)	I	0.5166	51.66%
Estrogen receptor binding	+	0.7515	75.15%
Androgen receptor binding	+	0.6382	63.82%
Thyroid receptor binding	+	0.6340	63.40%
Glucocorticoid receptor binding	+	0.7442	74.42%
Aromatase binding	+	0.6012	60.12%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6936	69.36%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6099	60.99%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.78%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.14%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.14%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.88%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.10%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.17%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.13%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.98%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.89%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.61%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	80.49%	94.75%

Plants that contains it

• Isodon glutinosus

Cross-Links

• PubChem: 101705419
• LOTUS: LTS0092759
• wikiData: Q105162560