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
- 42264
- Core Entity Id
- 85275
- Source Entity Count
- 1
- Preferred Name
- gleditsiosides I
- Name En
- Pubchem Id
- 163057053
- Smiles Canonical
- C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
- Molecular Formula
- C68H110O33
- Molecular Weight
- 1456.0000
- Inchikey
- YEFIMTZGZGDHKG-RHHKWVQPSA-N
- Inchi
- InChI=1S/C68H110O33/c1-26-51(97-57-50(86)52(32(73)24-90-57)98-55-46(82)38(74)29(70)21-88-55)45(81)49(85)58(93-26)100-54-44(80)41(77)33(20-69)94-61(54)101-62(87)68-17-15-63(2,3)19-28(68)27-9-10-36-65(6)13-12-37(64(4,5)35(65)11-14-67(36,8)66(27,7)16-18-68)96-59-48(84)43(79)42(78)34(95-59)25-92-60-53(40(76)31(72)23-91-60)99-56-47(83)39(75)30(71)22-89-56/h9,26,28-61,69-86H,10-25H2,1-8H3/t26-,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,65-,66+,67+,68-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -3.0000
- Num H Donors
- 18
- Num H Acceptors
- 33
- Num Rotatable Bonds
- 17
- Drug Likeness
- Polar Surface Area
- 510.0000
- Molecular Volume
- 955.0000
- Alogp
- -3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
gleditsiosides I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
gleditsiosides I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
皂荚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZAO JIA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
皂荚ZAO JIA9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN007376
Etcm Ingredient
gleditsiosides I
Itcmdb Generated
ITX-INGREDIENT-036D848F473AITX-INGREDIENT-11B01F488FC5
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-3
Smiles
C1([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@]([H])(OC([H])([H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(OC([H])([H])[C@]3([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H
])[C@]([H])(O[C@@]4([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5(C(O[C@@]([H])([C@]
([H])(O[C@@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[C@@]([H])([C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])C6([H])[H])O6)[C@]([H])(O[H])C7([H])[H])O7)[C
@]8([H])C([H])([H])[H])O8)[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]9([H])C([H])([H])O[H])O9)=O)C([H])([H])C%10([H])[H])[C@@]%10%11C([H])([H])[H])[C@@]%11(C([H])([H])[H])C([H])([H])C%12([H])[H])[C@@]%12([H]
)C4(C([H])([H])[H])C([H])([H])[H])O3)O1
37 Flag
37
C Count
68
N Count
0
O Count
33
P Count
0
S Count
0
Tcm Name
皂荚
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/皂荚/structure/gleditsiosides I.mol2
Tcm Name En
ZAO JIA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Num H Donors
18
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Num H Acceptors
33
Molecular Weight
1454.690
Molecular Volume
955
Molecular Weight
1456
Molecular Formula
C68H110O33
Molecular Formula
C68H110O33
Num Rotatable Bonds
17
Molecular Polar Surface Area
510
Fda Maximum Daily Dose (Fdamdd)
0.039
Quantitative Estimate Of Drug Likeness（Qed）
0.039