Neosarcodonin A

Details

• Internal ID: 21e429e8-d444-48ea-bc73-47020cb50ce1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3aR,5aR,6R,7S,10aR)-6-hydroxy-1-(1-hydroxypropan-2-yl)-7-methoxy-3a,5a-dimethyl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
• SMILES (Canonical): CC(CO)C1=C2C3CC=C(C(C(C3(CCC2(CC1)C)C)O)OC)C=O
• SMILES (Isomeric): CC(CO)C1=C2[C@H]3CC=C([C@@H]([C@@H]([C@@]3(CC[C@]2(CC1)C)C)O)OC)C=O
• InChI: InChI=1S/C21H32O4/c1-13(11-22)15-7-8-20(2)9-10-21(3)16(17(15)20)6-5-14(12-23)18(25-4)19(21)24/h5,12-13,16,18-19,22,24H,6-11H2,1-4H3/t13?,16-,18+,19+,20-,21-/m1/s1
• InChI Key: KIJQNYNQHIZOJO-UUPRHNGRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₄
• Molecular Weight: 348.50 g/mol
• Exact Mass: 348.23005950 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9896	98.96%
Caco-2	+	0.6773	67.73%
Blood Brain Barrier	+	0.6885	68.85%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7761	77.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8548	85.48%
OATP1B3 inhibitior	+	0.9097	90.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6976	69.76%
BSEP inhibitior	-	0.6128	61.28%
P-glycoprotein inhibitior	-	0.6960	69.60%
P-glycoprotein substrate	-	0.7027	70.27%
CYP3A4 substrate	+	0.6238	62.38%
CYP2C9 substrate	-	0.8076	80.76%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.8121	81.21%
CYP2C9 inhibition	-	0.5571	55.71%
CYP2C19 inhibition	-	0.7239	72.39%
CYP2D6 inhibition	-	0.9183	91.83%
CYP1A2 inhibition	-	0.6384	63.84%
CYP2C8 inhibition	-	0.8297	82.97%
CYP inhibitory promiscuity	-	0.8383	83.83%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9420	94.20%
Carcinogenicity (trinary)	Non-required	0.6767	67.67%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9753	97.53%
Skin irritation	-	0.5893	58.93%
Skin corrosion	-	0.9626	96.26%
Ames mutagenesis	-	0.7654	76.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7672	76.72%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.6365	63.65%
skin sensitisation	-	0.8783	87.83%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6238	62.38%
Acute Oral Toxicity (c)	III	0.5356	53.56%
Estrogen receptor binding	+	0.7539	75.39%
Androgen receptor binding	+	0.6261	62.61%
Thyroid receptor binding	+	0.7407	74.07%
Glucocorticoid receptor binding	+	0.8445	84.45%
Aromatase binding	+	0.6254	62.54%
PPAR gamma	-	0.5183	51.83%
Honey bee toxicity	-	0.7068	70.68%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9752	97.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.52%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.35%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.72%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.66%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.81%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.22%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.03%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.03%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.48%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	80.49%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587433
• LOTUS: LTS0193622
• wikiData: Q77565867