Neosarcodonin C

Details

• Internal ID: ea21c5b0-05c7-4b11-a4bd-8b9a353d9345
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,2R,5R,10R,12R,13S,16S)-8-(1-hydroxypropan-2-yl)-12,16-dimethoxy-2,5-dimethyl-15-oxatetracyclo[11.2.1.02,10.05,9]hexadec-8-en-14-ol
• SMILES (Canonical): CC(CO)C1=C2C3CC(C4C(C(C3(CCC2(CC1)C)C)OC4O)OC)OC
• SMILES (Isomeric): CC(CO)C1=C2[C@H]3C[C@H]([C@H]4[C@@H]([C@@H]([C@@]3(CC[C@]2(CC1)C)C)OC4O)OC)OC
• InChI: InChI=1S/C22H36O5/c1-12(11-23)13-6-7-21(2)8-9-22(3)14(17(13)21)10-15(25-4)16-18(26-5)19(22)27-20(16)24/h12,14-16,18-20,23-24H,6-11H2,1-5H3/t12?,14-,15-,16+,18+,19+,20?,21-,22-/m1/s1
• InChI Key: BRTUEJWZRSMTSY-LBNQWDEXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 5
• 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	+	0.9644	96.44%
Caco-2	+	0.6522	65.22%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6118	61.18%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8759	87.59%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.5999	59.99%
P-glycoprotein inhibitior	-	0.7155	71.55%
P-glycoprotein substrate	-	0.6780	67.80%
CYP3A4 substrate	+	0.6482	64.82%
CYP2C9 substrate	-	0.7968	79.68%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.7579	75.79%
CYP2C9 inhibition	-	0.7562	75.62%
CYP2C19 inhibition	-	0.7942	79.42%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	-	0.6084	60.84%
CYP2C8 inhibition	-	0.7553	75.53%
CYP inhibitory promiscuity	-	0.8038	80.38%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5199	51.99%
Eye corrosion	-	0.9857	98.57%
Eye irritation	-	0.9075	90.75%
Skin irritation	-	0.6197	61.97%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.7091	70.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.3768	37.68%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6427	64.27%
skin sensitisation	-	0.8807	88.07%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7658	76.58%
Acute Oral Toxicity (c)	III	0.5473	54.73%
Estrogen receptor binding	+	0.6442	64.42%
Androgen receptor binding	+	0.6511	65.11%
Thyroid receptor binding	+	0.6993	69.93%
Glucocorticoid receptor binding	-	0.4711	47.11%
Aromatase binding	+	0.6126	61.26%
PPAR gamma	+	0.6153	61.53%
Honey bee toxicity	-	0.7373	73.73%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8762	87.62%

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	97.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.29%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.74%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.25%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.32%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.82%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.43%	98.95%
CHEMBL1914	P06276	Butyrylcholinesterase	87.36%	95.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.57%	96.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.38%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.03%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.59%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.83%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10022687
• LOTUS: LTS0260275
• wikiData: Q75063061