Lespedin
PubChem CID: 5486199
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| Compound Synonyms | Kaempferitrin, Lespenefril, 482-38-2, Lespedin, Lespenephryl, Kaempferol 3,7-dirhamnoside, lespenephril, Kaempferol 3,7-bisrhamnoside, kaempferol-3,7-O-alpha-L-dirhamnoside, UNII-VPV01U3R59, BRN 0073958, KAEMFERITRIN, VPV01U3R59, CHEBI:68883, Kaempferol-dirhamnoside, 3,7-Bis((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, CHEMBL251766, 4H-1-Benzopyran-4-one, 3,7-bis((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-, 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one, DTXSID90197458, 4-18-00-03292 (Beilstein Handbook Reference), kaempferol 3,7-di-O-alpha-L-rhamnoside, 5-Hydroxy-2-(4-hydroxyphenyl)-3,7-bis(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 3,7-bis-(alpha-6-deoxymannopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, Karempferitrin, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside, 3-[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl 6-deoxy-alpha-L-mannopyranoside, Kaempferitrin (Standard), LESPEDIN [WHO-DD], kaempferol-3,7-dirhamnoside, SCHEMBL571402, kaempferol 3-O-alpha-L-rhamnopyranosyl-7-O-alpha-L-rhamnopyranoside, MEGxp0_000567, ACon1_000073, GTPL13277, HY-N0628R, Kaempferitrin, >=97% (NMR), DTXCID00119949, HY-N0628, BDBM50331856, s9112, AKOS032962036, CCG-270118, kaempferol-3,7-O-(alpha)-dirhamnoside, NCGC00168820-01, AC-34729, AS-56461, KAEMPFEROL 3,7-DIRHAMNOSIDE [MI], kaempferol-3,7-bis-O-alpha-L-rhamnoside, XK161839, DB-326537, CS-0009620, C16981, Q6345965, BRD-K45884135-001-01-5, kaempferol-3-O-alpha-L-rhamnopyranoside-7-O-alpha-L-rhamnopyranoside, 3,7-Bis[(6-Deoxy-?-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 3,4',5,7-Tetrahydroxyflavone 3,7-dirham noside, Grosvenorine II, 4H-1-BENZOPYRAN-4-ONE, 3,7-BIS((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-, 7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | Occcccc6))cocccO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O))))))ccc6c=O)c%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O |
| Heavy Atom Count | 41.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 968.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a., P80457, O42713 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H30O14 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUPKKEQDLNREIM-QNSQPKOQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4444444444444444 |
| Logs | -5.14 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.313 |
| Synonyms | 3,7-Bis((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol 3,7-bisrhamnoside, Kaempferol 3,7-dirhamnoside, Kaempferol 3-O-alpha-L-rhamnopyranosyl-7-O-alpha-L-rhamnopyranoside, Kaempferol-3,7-O-alpha-L-dirhamnoside, Kaempferol-dirhamnoside, Lespedin, Lespenefril, Lespenephril, Lespenephryl, 3,7-Bis((6-deoxy-a-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, 3,7-Bis((6-deoxy-α-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Kaempferol 3-O-a-L-rhamnopyranosyl-7-O-a-L-rhamnopyranoside, Kaempferol 3-O-α-L-rhamnopyranosyl-7-O-α-L-rhamnopyranoside, Kaempferol-3,7-O-a-L-dirhamnoside, Kaempferol-3,7-O-α-L-dirhamnoside, 3,7-Bis-(alpha-6-deoxymannopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one, Kaempferol 3,7-di-O-a-L-rhamnoside, Kaempferol 3,7-di-O-α-L-rhamnoside, Kaempferitrin, 3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside, 3,4’,5,7-Tetrahydroxyflavone 3,7-dirhamnoside, Grosvenorine II, Kaempferol 3-O-alpha-L-rhamnopyranoside 7-O-alpha-L-rhamnopyranoside, Kaempferol 3-O-α-L-rhamnopyranoside 7-O-α-L-rhamnopyranoside, Kaempferol 3,7-di-alpha-L-rhamnoside, Kaempferol 3,7-di-α-L-rhamnoside, Kaempferol 3,7-di-alpha-L-rhamnopyranoside, Kaempferol 3,7-di-α-L-rhamnopyranoside, Kaempferol 3,7-di-O-alpha-L-rhamnopyranoside, Kaempferol 3,7-di-O-α-L-rhamnopyranoside, Kaempferol 3,7-O-alpha-L-dirhamnoside, Kaempferol 3,7-O-α-L-dirhamnoside, Kaempferol 3,7-di-O-rhamnopyranoside, Kaempferol 3,7-di-O-rhamnoside, Kaempferol 3-O-rhamnoside 7-O-rhamnoside, Kaempferol-3,7-O-dirhamnose, kaempferitrin, kaempteritrin |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Lespedin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 578.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -2.9635230878048797 |
| Inchi | InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Alkanna Cappadocica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Asplenium Trichomanes (Plant) Rel Props:Reference:ISBN:9788185042114 - 5. Outgoing r'ship
FOUND_INto/from Atalantia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Berberis Baluchistanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Buddleja Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Reference:ISBN:9788185042114 - 9. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
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