IngredientID 9127
9-[(beta-d-glucopyranosyl-(1→6)-o-beta-d-gluco-pyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1h-naphthol[2,3-c]pyran-1-one
C27H32O15
Relationship Network
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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9127
- Core Entity Id
- 13311
- Source Entity Count
- 1
- Preferred Name
- 9-[(beta-d-glucopyranosyl-(1→6)-o-beta-d-gluco-pyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1h-naphthol[2,3-c]pyran-1-one
- Name En
- Pubchem Id
- 22524241
- Smiles Canonical
- CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC
- Molecular Formula
- C27H32O15
- Molecular Weight
- 596.5380
- Inchikey
- GBGJNKYTLIUCMX-YCKIGJMSSA-N
- Inchi
- InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21-,22-,23-,24-,26-,27-/m1/s1
- Isomeric Smiles
- CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC
- Cas Id
- Ob Score
- Mol Logp
- -2.0283
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-[(-beta-D-Glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1H-naphthol[2,3-c]pyran-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-[(beta-d-glucopyranosyl-(1→6)-o-beta-d-gluco-pyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1h-naphthol[2,3-c]pyran-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-[(beta-d-glucopyranosyl-(1→6)-o-beta-d-gluco-pyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1h-naphthol[2,3-c]pyran-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
9-[(-beta-D-Glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1H-naphthol[2,3-c]pyran-1-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014067
Tcmid
8648
Sym Map
SMIT15621
Pub Chem
22524241
Etcm Ingredient
9-[(-beta-D-Glucopyranosyl-(1->6)-O--beta-D-glucopyranosyl)oxy]-10-hydroxy-7-methoxy-3-methyl-1H-naphthol[2,3-c]pyran-1-one
Itcmdb Generated
ITX-INGREDIENT-D2F07C2A1D6F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H32O15/c1-9-3-10-4-11-5-12(37-2)6-13(16(11)20(31)17(10)25(36)39-9)40-27-24(35)22(33)19(30)15(42-27)8-38-26-23(34)21(32)18(29)14(7-28)41-26/h3-6,14-15,18-19,21-24,26-35H,7-8H2,1-2H3/t14-,15-,18-,19-,21-,22-,23-,24-,26-,27-/m1/s1
Mol Wt
596.5380000000004
Mol Log P
-2.028279999999998
In Ch Ikey
GBGJNKYTLIUCMX-YCKIGJMSSA-N
Num Hdonors
8
Drug Likeness
0.137
Num Hacceptors
15
Isomeric Smiles
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)OC
Canonical Smiles
CC1=CC2=CC3=CC(=CC(=C3C(=C2C(=O)O1)O)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC
Molecular Weight
596.170
Molecular Formula
C27H32O15
Molecular Formula
C27H32O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.137