Pamoic Acid
PubChem CID: 8546
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| Compound Synonyms | PAMOIC ACID, 130-85-8, Embonic acid, 4,4'-Methylenebis(3-hydroxy-2-naphthoic acid), Pamosaeure, 2-Naphthalenecarboxylic acid, 4,4'-methylenebis[3-hydroxy-, 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid, NSC30188, EINECS 204-998-0, 7RRQ8QZ38N, MFCD00004079, NSC 30188, NSC-30188, BRN 0901319, DTXSID9048984, CHEBI:50186, AI3-14604, 2-Naphthalenecarboxylic acid, 4,4'-methylenebis(3-hydroxy-, 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylic acid), 4,4'-methylenedi(3-hydroxy-2-naphthoic acid), PAMOIC ACID [MI], 4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure, 1,1'-Methylene-bis(2-hydroxy-3-naphthoic acid), 2-Naphthoic acid, 4,4'-methylenebis(3-hydroxy-, 3,3'-Dihydroxy-4,4'-methylenedi(2-naphthoic acid), PAMOIC ACID [USP-RS], PAMOIC ACID [WHO-DD], CHEMBL177880, 1,1'-Dinaphthylmethan-2,2'-dihydroxy-3,3'-dicarbonsaeure, DTXCID9028910, 4,4'-Methylen-bis-(3-hydroxy-2-naphthoesaeure), 4-10-00-02362 (Beilstein Handbook Reference), 4,4'-methylenebis(3-hydroxynaphthalene-2-carboxylic acid), NCGC00013369-03, PAMOIC ACID (USP-RS), 4,4'-methanediylbis(3-hydroxynaphthalene-2-carboxylic acid), 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid, SMR000544945, 2-Naphthoic acid,4'-methylenebis[3-hydroxy-, C23H16O6, UNII-7RRQ8QZ38N, 2-Naphthalenecarboxylic acid,4'-methylenebis[3-hydroxy-, Pamoic acid 98+% (HPLC), 4-((3-carboxy-2-hydroxynaphthalen-1-yl)methyl)-3-hydroxynaphthalene-2-carboxylic acid, JBR, Pamoic Acid,(S), Embonic acid, 98%, Pamoic acid (Standard), Embonic acid, Pamoic acid, SCHEMBL5721, NCIStruc1_001097, NCIStruc2_001188, Oprea1_344667, cid_25096, MLS004773913, MLS006011716, GTPL2920, BDBM38549, HMS3749I13, Pamoic acid, >=97.0% (T), BCP17325, CS-B1767, HY-W008613R, NCI30188, NSC40132, Tox21_113446, AC8068, CCG-37117, NCGC00013369, NSC-40132, STK793148, 4,4'-methylenebis(3-hydroxy)-2-naphthoic acid naphthalenecarboxylic acid, AKOS002347371, FP26746, HY-W008613, KS-5172, 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-naphthalene-2-carboxylic acid, NCGC00013369-02, NCGC00013369-07, NCGC00096485-01, NCGC00096485-02, CAS-130-85-8, NCI60_002537, SY038966, DB-014958, DS-005180, NS00005701, P0761, L019618, Q411413, BRD-K82118441-001-03-7, 4,4?-METHYLENEBIS(3-HYDROXY-2-NAPHTHOIC ACID), 2,2'-Dihydroxy-1,1'-dinaphthylmethane-3,3'-dicarboxylic acid, 4,4'-Methylenebis(3-hydroxy-2-naphthoic acid), Embonic acid, Pamoic acid, United States Pharmacopeia (USP) Reference Standard, 4,4 inverted exclamation mark -Methylenebis(3-hydroxy-2-naphthoic Acid), Pamoic Acid, Pharmaceutical Secondary Standard, Certified Reference Material, 108626-78-4, 4-[(3-carboxy-2-hydroxy-1-naphthalenyl)methyl]-3-hydroxy-2-naphthalenecarboxylic acid, 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-piperazinyl]ethoxy]ethanol, 4-[(3-carboxy-2-hydroxy-1-naphthyl)methyl]-3-hydroxy-2-naphthoic acid, 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazino]ethoxy]ethanol, 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid, 2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanol, 685-649-3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | OC=O)cccccccc6cc%10O))CccO)cccc6cccc6)))))))C=O)O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2CC1CCCC2CCCCC21 |
| Classyfire Subclass | Naphthalenecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H16O6 |
| Scaffold Graph Node Bond Level | c1ccc2c(Cc3cccc4ccccc34)cccc2c1 |
| Inchi Key | WLJNZVDCPSBLRP-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | embonic acid |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)O, cO |
| Compound Name | Pamoic Acid |
| Exact Mass | 388.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 388.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29) |
| Smiles | C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075