Arthrosporol C

Details

• Internal ID: 9f01fb4d-c3f8-443b-82b1-5a1c55f2e1fb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,5R,6S)-1-[(1S,4E)-1-hydroxy-5-[(1S,3R)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpenta-2,4-dienyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
• InChI: InChI=1S/C22H32O6/c1-12(5-7-15-13(2)6-8-16(24)21(15,3)4)9-17(25)22-18(26)10-14(11-23)19(27)20(22)28-22/h5,7,9-10,15-20,23-27H,2,6,8,11H2,1,3-4H3/b7-5+,12-9?/t15-,16+,17-,18-,19+,20-,22+/m0/s1
• InChI Key: GCFQOTAUBKKAQI-XORNZYKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₂O₆
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.21988874 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8912	89.12%
Caco-2	-	0.7648	76.48%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.4581	45.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8652	86.52%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7850	78.50%
P-glycoprotein inhibitior	-	0.7703	77.03%
P-glycoprotein substrate	+	0.5200	52.00%
CYP3A4 substrate	+	0.6450	64.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7882	78.82%
CYP3A4 inhibition	-	0.7954	79.54%
CYP2C9 inhibition	-	0.7417	74.17%
CYP2C19 inhibition	-	0.7912	79.12%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.8433	84.33%
CYP2C8 inhibition	+	0.5072	50.72%
CYP inhibitory promiscuity	-	0.8343	83.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6885	68.85%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9651	96.51%
Skin irritation	-	0.6688	66.88%
Skin corrosion	-	0.9192	91.92%
Ames mutagenesis	-	0.7370	73.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3687	36.87%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5657	56.57%
skin sensitisation	-	0.7258	72.58%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6068	60.68%
Acute Oral Toxicity (c)	III	0.6137	61.37%
Estrogen receptor binding	+	0.7473	74.73%
Androgen receptor binding	+	0.5669	56.69%
Thyroid receptor binding	+	0.6913	69.13%
Glucocorticoid receptor binding	+	0.6739	67.39%
Aromatase binding	+	0.6821	68.21%
PPAR gamma	+	0.6120	61.20%
Honey bee toxicity	-	0.7529	75.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.7358	73.58%

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	96.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.41%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.56%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.95%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.60%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.49%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	83.14%	90.17%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.25%	88.56%
CHEMBL3401	O75469	Pregnane X receptor	81.52%	94.73%
CHEMBL1977	P11473	Vitamin D receptor	81.02%	99.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.88%	97.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.81%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.06%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586404
• LOTUS: LTS0221095
• wikiData: Q77505846