Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5683
- Core Entity Id
- 9506
- Source Entity Count
- 1
- Preferred Name
- 4',6''-diacetyl puerarine
- Name En
- Pubchem Id
- 21550285
- Smiles Canonical
- [C@@]1([H])(C([H])([H])OC(C([H])([H])[H])=O)O[C@]([H])(c2c(O[C@@]([H])(c3c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c3[H])C([H])([H])C4=O)c4c([H])c([H])c2O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[ H]
- Molecular Formula
- C25H26O11
- Molecular Weight
- 502.4720
- Inchikey
- BWDZHNODMVBAFZ-RPFGKKHMSA-N
- Inchi
- InChI=1S/C25H26O11/c1-11(26)33-10-19-21(30)22(31)23(32)25(36-19)20-16(28)8-7-15-17(29)9-18(35-24(15)20)13-3-5-14(6-4-13)34-12(2)27/h3-8,18-19,21-23,25,28,30-32H,9-10H2,1-2H3/t18?,19-,21-,22-,23-,25-/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)C2=C(C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)OC(=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1097
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3410
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4',6''-Diacetyl puerarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4',6''-Diacetyl puerarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4',6''-diacetyl puerarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4',6''-diacetyl puerarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
葛根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GE GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lobed Kudzuvine Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
葛根GE GENLobed Kudzuvine Root
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010067
Tcmid
30889
Pub Chem
21550285
Tcmbank
TCMBANKIN009661
Etcm Ingredient
4',6''-Diacetyl puerarine
Itcmdb Generated
ITX-INGREDIENT-07AF1721DD55ITX-INGREDIENT-C5F48B96BEB9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O11/c1-11(26)33-10-19-21(30)22(31)23(32)25(36-19)20-16(28)8-7-15-17(29)9-18(35-24(15)20)13-3-5-14(6-4-13)34-12(2)27/h3-8,18-19,21-23,25,28,30-32H,9-10H2,1-2H3/t18?,19-,21-,22-,23-,25-/m1/s1
Mol Wt
502.4720000000003
Smiles
[C@@]1([H])(C([H])([H])OC(C([H])([H])[H])=O)O[C@]([H])(c2c(O[C@@]([H])(c3c([H])c([H])c(OC(=O)C([H])([H])[H])c([H])c3[H])C([H])([H])C4=O)c4c([H])c([H])c2O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[
H]
Mol Log P
1.109699999999999
In Ch Ikey
BWDZHNODMVBAFZ-RPFGKKHMSA-N
Tcm Name
葛根
Tcm Name2
GE GEN
Mol2 Path
/TCM_database/2003_3d_all/2227.mol2
Reference
2
Num Hdonors
4
Tcm Name En
Lobed Kudzuvine Root
Drug Likeness
0.341
Num Hacceptors
11
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@H](O1)C2=C(C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)OC(=O)C)O)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C(C(O1)C2=C(C=CC3=C2OC(CC3=O)C4=CC=C(C=C4)OC(=O)C)O)O)O)O
Molecular Weight
502.150
Molecular Formula
C25H26O11
Molecular Formula
C25H26O11
Molecular Formula
C25H26O11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.876
Quantitative Estimate Of Drug Likeness（Qed）
0.341