Phyllanthin
PubChem CID: 358901
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| Compound Synonyms | Phyllanthin, 10351-88-9, UNII-75O1TFF47Z, NSC-619043, 75O1TFF47Z, NSC619043, CHEBI:8177, 4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene, NSC 619043, NCI60_005684, Benzene, 1,1'-(2,3-bis(methoxymethyl)-1,4-butanediyl)bis(3,4-dimethoxy-, (S-(R*,R*))-, PHYLLANTHIN (USP-RS), PHYLLANTHIN [USP-RS], BUTANE, 1,4-DIMETHOXY-2,3-DIVERATRYL-, (2S,3S)-(+)-, BENZENE, 1,1'-((2S,3S)-2,3-BIS(METHOXYMETHYL)-1,4-BUTANEDIYL)BIS(3,4-DIMETHOXY-, AC1L7DK7, Phyllanthin (Standard), Phyllanthin, analytical standard, CHEMBL1253999, HY-N4107R, KFLQGJQSLUYUBF-WOJBJXKFSA-N, DTXSID001319088, HY-N4107, AKOS032948449, FP27032, DA-56827, MS-27324, CS-0032115, A1-06840, PHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS), Q27107847, PHYLLANTHIN (CONSTITUENT OF PHYLLANTHUS AMARUS) [DSC], Phyllanthin, United States Pharmacopeia (USP) Reference Standard, (6S,10R,11aR,11bS)-9,10,11,11a-Tetrahydro-10-methoxy-8H-6,11b-methanofuro[2,3-c]pyrido[1,2-a]azepin-2(6H)-one, (4b)-4-Methoxysecurina n-11-one, (-)-Phyllanthine, 4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxy-benzene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Np Classifier Class | Dibenzylbutane lignans |
| Deep Smiles | COC[C@H][C@H]Ccccccc6)OC)))OC)))))))COC))))Ccccccc6)OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Dibenzylbutane lignans |
| Scaffold Graph Node Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3S)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H34O6 |
| Scaffold Graph Node Bond Level | c1ccc(CCCCc2ccccc2)cc1 |
| Inchi Key | KFLQGJQSLUYUBF-WOJBJXKFSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | phyllanthin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cOC |
| Compound Name | Phyllanthin |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H34O6/c1-25-15-19(11-17-7-9-21(27-3)23(13-17)29-5)20(16-26-2)12-18-8-10-22(28-4)24(14-18)30-6/h7-10,13-14,19-20H,11-12,15-16H2,1-6H3/t19-,20-/m1/s1 |
| Smiles | COC[C@@H](CC1=CC(=C(C=C1)OC)OC)[C@H](CC2=CC(=C(C=C2)OC)OC)COC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16236476 - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788172362461 - 3. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Reference:ISBN:9788183602525