IngredientID 42804
3-o-[α-l-rhamnopyranosyl-(1→2)-β-d-glu-copyranosyl-(1→2)-β-d-glucopyranosyl]phytolaccagenicacid 28-o-β-d-glucopyra-nosyl ester
C55H88O25
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42804
- Core Entity Id
- 85815
- Source Entity Count
- 1
- Preferred Name
- 3-o-[α-l-rhamnopyranosyl-(1→2)-β-d-glu-copyranosyl-(1→2)-β-d-glucopyranosyl]phytolaccagenicacid 28-o-β-d-glucopyra-nosyl ester
- Name En
- Pubchem Id
- 73803419
- Smiles Canonical
- COC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1
- Molecular Formula
- C55H88O25
- Molecular Weight
- 1148.5600
- Inchikey
- DQWXAYHRYOAEHV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C55H88O25/c1-23-32(60)36(64)40(68)44(73-23)78-43-39(67)35(63)28(21-58)76-47(43)79-42-38(66)34(62)27(20-57)75-46(42)77-31-11-12-51(3)29(52(31,4)22-59)10-13-54(6)30(51)9-8-24-25-18-50(2,48(70)72-7)14-16-55(25,17-15-53(24,54)5)49(71)80-45-41(69)37(65)33(61)26(19-56)74-45/h8,23,25-47,56-69H,9-22H2,1-7H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.2000
- Num H Donors
- 14
- Num H Acceptors
- 25
- Num Rotatable Bonds
- 15
- Drug Likeness
- Polar Surface Area
- 400.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-[α-L-Rhamnopyranosyl-(1→2)-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl] phytolaccagenic acid 28-O-β-D-glucopyranosyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-[α-L-Rhamnopyranosyl-(1→2)-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl] phytolaccagenic acid 28-O-β-D-glucopyranosyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苍白秤钩风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CANG BAI CHENG GOU FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Glaucesent Diploclisia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-O-[α-L-Rhamnopyranosyl-(1→2)-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl] phytolaccagenic acid 28-O-β-D-glucopyranosyl ester苍白秤钩风CANG BAI CHENG GOU FENGGlaucesent Diploclisia
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009286TCMBANKIN012088
Etcm Ingredient
3-O-[α-L-Rhamnopyranosyl-(1→2)-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl] phytolaccagenic acid 28-O-β-D-glucopyranosyl ester
Itcmdb Generated
ITX-INGREDIENT-049A2E7F0E57ITX-INGREDIENT-2AA9839109CC
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
Tcm Name
苍白秤钩风
Tcm Name2
CANG BAI CHENG GOU FENG
Mol2 Path
/TCM_database/2007_3d_all/18713.mol2
Reference
2054
Tcm Name En
Glaucesent Diploclisia
Molecular Weight
1148.560
Molecular Formula
C55H88O25
Molecular Formula
C55H88O25
Fda Maximum Daily Dose (Fdamdd)
0.228
Quantitative Estimate Of Drug Likeness（Qed）
0.050