Foliasalacin C

Details

• Internal ID: fd7cf3ca-f534-47d1-bd7b-4768b329e27b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4aR,6aR,6bS,7S,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,13,14,14a-tetradecahydropicene-3,7-diol
• SMILES (Canonical): CC1(CCC2(CC(C3(C(=C2C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)O)C)C
• SMILES (Isomeric): C[C@]12CCC(CC1=C3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H](C2)O)C)C)(C)C)O)C)(C)C
• InChI: InChI=1S/C30H50O2/c1-25(2)15-16-27(5)18-24(32)30(8)19(20(27)17-25)9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-29(22,30)7/h21-24,31-32H,9-18H2,1-8H3/t21-,22+,23-,24-,27+,28-,29+,30-/m0/s1
• InChI Key: MYXJRIRCSDRPPU-PYFPDXFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀O₂
• Molecular Weight: 442.70 g/mol
• Exact Mass: 442.381080833 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 7.28
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

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	+	0.6011	60.11%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6471	64.71%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9785	97.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6835	68.35%
P-glycoprotein inhibitior	-	0.7538	75.38%
P-glycoprotein substrate	-	0.8289	82.89%
CYP3A4 substrate	+	0.6652	66.52%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8447	84.47%
CYP2C9 inhibition	-	0.8956	89.56%
CYP2C19 inhibition	-	0.7488	74.88%
CYP2D6 inhibition	-	0.9329	93.29%
CYP1A2 inhibition	-	0.8284	82.84%
CYP2C8 inhibition	-	0.7155	71.55%
CYP inhibitory promiscuity	-	0.7366	73.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.5728	57.28%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.8726	87.26%
Skin irritation	+	0.5288	52.88%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4832	48.32%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	+	0.6026	60.26%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8045	80.45%
Acute Oral Toxicity (c)	III	0.8426	84.26%
Estrogen receptor binding	+	0.8245	82.45%
Androgen receptor binding	+	0.6627	66.27%
Thyroid receptor binding	+	0.6827	68.27%
Glucocorticoid receptor binding	+	0.8325	83.25%
Aromatase binding	+	0.7219	72.19%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8294	82.94%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9849	98.49%

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	93.07%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.05%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	90.95%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.70%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.91%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL1871	P10275	Androgen Receptor	84.81%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.46%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.22%	92.94%
CHEMBL204	P00734	Thrombin	82.33%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.92%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.53%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.91%	98.95%

Plants that contains it

• Adenopeltis serrata
• Bituminaria bituminosa
• Centaurea seridis
• Chrozophora tinctoria
• Cneorum pulverulentum
• Dalbergia stipulacea
• Delphinium ajacis
• Elaeagnus commutata
• Eucalyptus flocktoniae
• Flindersia brayleyana
• Heracleum sphondylium
• Jungermannia obovata
• Kummerowia striata
• Mascarenhasia arborescens
• Meconopsis napaulensis
• Merremia umbellata
• Millettia conraui
• Palafoxia rosea
• Pedicularis condensata
• Perityle vaseyi
• Phoebe formosana
• Piloselloides hirsuta
• Plectranthus garckeanus
• Porella swartziana
• Quercus mongolica
• Rheum webbianum
• Salacia chinensis
• Salvia coulteri
• Satureja cuneifolia
• Senecio flavus
• Sida cordifolia
• Solanum sisymbriifolium
• Thymbra spicata
• Turraeanthus mannii

Cross-Links

• PubChem: 101863237
• NPASS: NPC32311
• LOTUS: LTS0168626
• wikiData: Q105175261