Nortracheloside
PubChem CID: 45482323
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| Compound Synonyms | Nortracheloside, 33464-78-7, (3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one, (3S)-3beta-Hydroxy-3-[3-methoxy-4-(beta-D-glucopyranosyloxy)benzyl]-4beta-(3-methoxy-4-hydroxybenzyl)-4,5-dihydrofuran-2(3H)-one, (-)-nortracheloside, CHEMBL574493, DTXSID001349629, HY-N4276, AKOS040760070, DA-76270, MS-29906, CS-0032613, G16011, (3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(CC2CCCCC2)C1CC1CCC(CC2CCCCC2)CC1 |
| Np Classifier Class | Dibenzylbutyrolactone lignans |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6OC))))C[C@@]O)C=O)OC[C@@H]5Ccccccc6)OC)))O)))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Lignan glycosides |
| Scaffold Graph Node Level | OC1OCC(CC2CCCCC2)C1CC1CCC(OC2CCCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S,4S)-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lignans, neolignans and related compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O12 |
| Scaffold Graph Node Bond Level | O=C1OCC(Cc2ccccc2)C1Cc1ccc(OC2CCCCO2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXYKGOAXVHSLDD-PTHUBMCESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -2.855 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.458 |
| Synonyms | nortracheloside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Nortracheloside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 536.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -3.2408702105263174 |
| Inchi | InChI=1S/C26H32O12/c1-34-18-8-13(3-5-16(18)28)7-15-12-36-25(32)26(15,33)10-14-4-6-17(19(9-14)35-2)37-24-23(31)22(30)21(29)20(11-27)38-24/h3-6,8-9,15,20-24,27-31,33H,7,10-12H2,1-2H3/t15-,20+,21+,22-,23+,24+,26-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Trachelospermum Axillare (Plant) Rel Props:Reference:ISBN:9788185042145 - 4. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all