Phaeophytin A
PubChem CID: 135421897
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| Compound Synonyms | Pheophytin .alpha., NSC26686, Phaeophytin A, Phaeophytin-a, 603-17-8, SCHEMBL578506, SCHEMBL14999658, DQVGVYRSVYCJRR-HTLTWAQSSA-N, NSC-26686, methyl ethyl-tetramethyl-oxo-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-vinyl-[?]carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC1CC1CCC(C1)CC1CC3CCC(C4CCC(C2)C4)C3C1 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | COC=O)CC=CC=NC=C5C))/C=CN=CC=C5CC)))C))/C=CN=C/C=CN/C=C/%19%16)/CCCC=O)OC/C=C/CCCCCCCCCCCCC)C)))))C)))))C)))))C))))))))C5C)))))))C=C5C=C)))C))))))))))))))O |
| Heavy Atom Count | 64.0 |
| Classyfire Class | Tetrapyrroles and derivatives |
| Scaffold Graph Node Level | C1CC2CC3CCC(N3)C3CCC4CC(CC5CCC(CC1N2)N5)NC43 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 11.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C55H74N4O5 |
| Scaffold Graph Node Bond Level | C1=CC2=NC1=CC1=CC3=CCC(=C4CCC(=CC5=NC(=C2)C=C5)N4)C3=N1 |
| Inchi Key | FDHFJXKRMIVNCQ-RRNMINROSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 22.0 |
| Synonyms | pheophytin-alpha |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, C=CC1=C(C)C2=N/C1=CC1=N/C(=CC3=C(C)C4=C(O)C/C(=C5CC/C(=C/2)N5)C4=N3)C(C)=C1C, COC(C)=O |
| Compound Name | Phaeophytin A |
| Exact Mass | 870.566 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.566 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 871.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50? |
| Smiles | CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Shorea Robusta (Plant) Rel Props:Reference:ISBN:9789327275590