Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30780
- Core Entity Id
- 37393
- Source Entity Count
- 1
- Preferred Name
- Proto-iso-eruboside b
- Name En
- Pubchem Id
- 73795908
- Smiles Canonical
- [C@]1([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)O[C@]([H])(C([H] )([H])[C@@]([H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O [H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[C@@]([ H])(C([H])([H])O[H])O3)C([H])([H])C7([H])[H])[C@]78C([H])([H])[H])[C@@]8([H])C([H])([H])C9([H])[H])[C@@]9%10C([H])([H])[H])[C@@]1%10[H]
- Molecular Formula
- C57H96O30
- Molecular Weight
- 1261.3650
- Inchikey
- WYWLHHWQKOHXHW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-61)82-54)85-52-44(73)40(69)36(65)30(15-59)80-52/h20-54,58-76H,5-19H2,1-4H3
- Isomeric Smiles
- CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -7.1600
- Num H Donors
- 19
- Num H Acceptors
- 30
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Proto-iso-eruboside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Proto-iso-eruboside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Proto-iso-eruboside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Proto-iso-eruboside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GarIic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Protoisoeruboside B
Role
alias
Source
HERB_v2
Preferred
No
Name
Protoisoeruboside B
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大蒜DA SUANGarIicProtoisoeruboside B
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040929
Tcmid
31852
Pub Chem
73795908
Tcmbank
TCMBANKIN039332
Etcm Ingredient
Proto-iso-eruboside B
Itcmdb Generated
ITX-INGREDIENT-F1630C02F629
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)29(14-58)79-50)5-10-57(76)21(2)34-28(87-57)13-25-23-12-27(63)26-11-22(6-8-55(26,3)24(23)7-9-56(25,34)4)78-51-46(75)42(71)47(33(18-62)83-51)84-54-49(86-53-45(74)41(70)37(66)31(16-60)81-53)48(38(67)32(17-61)82-54)85-52-44(73)40(69)36(65)30(15-59)80-52/h20-54,58-76H,5-19H2,1-4H3
Mol Wt
1261.365000000001
Smiles
[C@]1([H])(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)O[C@]([H])(C([H]
)([H])[C@@]([H])([C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]5([H])[C@]([H])(O[H])[C@@]([H])(O
[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O5)[C@@]([H])(O[C@@]6([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O6)[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O4)[C@@]([
H])(C([H])([H])O[H])O3)C([H])([H])C7([H])[H])[C@]78C([H])([H])[H])[C@@]8([H])C([H])([H])C9([H])[H])[C@@]9%10C([H])([H])[H])[C@@]1%10[H]
Mol Log P
-7.160000000000009
In Ch Ikey
WYWLHHWQKOHXHW-UHFFFAOYSA-N
Tcm Name
大蒜
Tcm Name2
DA SUAN
Mol2 Path
/TCM_database/2003_3d_all/7067.mol2
Reference
362658
Num Hdonors
19
Tcm Name En
GarIic
Drug Likeness
0.053
Num Hacceptors
30
Isomeric Smiles
CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
Protoisoeruboside B
Molecular Weight
1260.600
Molecular Weight
1261.4 g/mol
Molecular Formula
C57H96O30
Molecular Formula
C57H96O30
Molecular Formula
C57H96O30
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.000
Quantitative Estimate Of Drug Likeness（Qed）
0.053