Spiromentin c

Details

• Internal ID: a61831da-070a-4f67-a289-c2302b0176f7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ortho esters
• IUPAC Name: (2'R,3'S)-3'-hydroxy-4,7-bis(4-hydroxyphenyl)-2'-methylspiro[1,3-benzodioxole-2,6'-2,3-dihydropyran]-5,6-dione
• SMILES (Canonical): CC1C(C=CC2(O1)OC3=C(C(=O)C(=O)C(=C3O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)O
• SMILES (Isomeric): C[C@@H]1[C@H](C=CC2(O1)OC3=C(C(=O)C(=O)C(=C3O2)C4=CC=C(C=C4)O)C5=CC=C(C=C5)O)O
• InChI: InChI=1S/C24H18O8/c1-12-17(27)10-11-24(30-12)31-22-18(13-2-6-15(25)7-3-13)20(28)21(29)19(23(22)32-24)14-4-8-16(26)9-5-14/h2-12,17,25-27H,1H3/t12-,17+/m1/s1
• InChI Key: RJOYVERLYHMZBT-PXAZEXFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₈O₈
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.10016753 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 121254-57-7

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9825	98.25%
Caco-2	-	0.7376	73.76%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8052	80.52%
OATP2B1 inhibitior	-	0.7194	71.94%
OATP1B1 inhibitior	+	0.8833	88.33%
OATP1B3 inhibitior	+	0.9300	93.00%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7511	75.11%
P-glycoprotein inhibitior	+	0.5850	58.50%
P-glycoprotein substrate	-	0.8312	83.12%
CYP3A4 substrate	+	0.5596	55.96%
CYP2C9 substrate	-	0.8092	80.92%
CYP2D6 substrate	-	0.8126	81.26%
CYP3A4 inhibition	+	0.5194	51.94%
CYP2C9 inhibition	+	0.7104	71.04%
CYP2C19 inhibition	-	0.5741	57.41%
CYP2D6 inhibition	-	0.8987	89.87%
CYP1A2 inhibition	-	0.7446	74.46%
CYP2C8 inhibition	-	0.5850	58.50%
CYP inhibitory promiscuity	+	0.5841	58.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.5552	55.52%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.5787	57.87%
Skin irritation	-	0.6446	64.46%
Skin corrosion	-	0.9279	92.79%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4414	44.14%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8118	81.18%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6633	66.33%
Acute Oral Toxicity (c)	III	0.4845	48.45%
Estrogen receptor binding	+	0.7727	77.27%
Androgen receptor binding	+	0.8564	85.64%
Thyroid receptor binding	+	0.6265	62.65%
Glucocorticoid receptor binding	+	0.7438	74.38%
Aromatase binding	-	0.5584	55.84%
PPAR gamma	+	0.7182	71.82%
Honey bee toxicity	-	0.8612	86.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.36%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.17%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.56%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.20%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.99%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	88.61%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.06%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	86.44%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.93%	91.71%
CHEMBL230	P35354	Cyclooxygenase-2	84.09%	89.63%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.93%	93.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.80%	94.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.56%	91.38%

Plants that contains it

• Vigna angularis

Cross-Links

• PubChem: 14426701
• NPASS: NPC113863
• LOTUS: LTS0224185
• wikiData: Q105237645