Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33654
- Core Entity Id
- 40601
- Source Entity Count
- 1
- Preferred Name
- Soyasaponin
- Name En
- Pubchem Id
- 5321411
- Smiles Canonical
- CC1C(CC(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CC(C5CCC6(C(C5(C4)C)CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)(C)CO)C(=O)O)O)O)CO)O)O)O)O
- Molecular Formula
- C48H78O17
- Molecular Weight
- 927.1350
- Inchikey
- FJMLHLQYXMZWTC-DTYDNVFUSA-N
- Inchi
- InChI=1S/C48H78O17/c1-22-26(51)15-27(52)40(60-22)64-37-33(55)32(54)28(20-49)62-42(37)65-38-35(57)34(56)36(39(58)59)63-41(38)61-23-16-44(4,21-50)29-11-12-48(8)30(46(29,6)17-23)10-9-24-25-18-43(2,3)19-31(53)45(25,5)13-14-47(24,48)7/h9,22-23,25-38,40-42,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,23?,25?,26+,27+,28+,29?,30?,31?,32-,33-,34?,35-,36-,37+,38+,40-,41+,42-,44?,45?,46?,47?,48?/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](C([C@H](O[C@H]3OC4CC(C5CCC6(C(C5(C4)C)CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)(C)CO)C(=O)O)O)O)CO)O)O)O)O
- Cas Id
- Ob Score
- 3.4830
- Mol Logp
- 1.7338
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Soyasaponin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Soyasaponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Soyasaponin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Soyasaponin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Soyasaponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
soyasaponin
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044432
Npass
NPC82241
Tcmid
25268
Tcmsp
MOL009713
Sym Map
SMIT10802
Tcm Id
24989
Pub Chem
5321411
Tcmbank
TCMBANKIN017481
Etcm Ingredient
Soyasaponin
Itcmdb Generated
ITX-INGREDIENT-6B6C5F9D720B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C48H78O17/c1-22-26(51)15-27(52)40(60-22)64-37-33(55)32(54)28(20-49)62-42(37)65-38-35(57)34(56)36(39(58)59)63-41(38)61-23-16-44(4,21-50)29-11-12-48(8)30(46(29,6)17-23)10-9-24-25-18-43(2,3)19-31(53)45(25,5)13-14-47(24,48)7/h9,22-23,25-38,40-42,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,23?,25?,26+,27+,28+,29?,30?,31?,32-,33-,34?,35-,36-,37+,38+,40-,41+,42-,44?,45?,46?,47?,48?/m0/s1
Mol Wt
927.1350000000004
Smiles
CC1C(CC(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CC(C5CCC6(C(C5(C4)C)CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)(C)CO)C(=O)O)O)O)CO)O)O)O)O
Mol Log P
1.733800000000005
Version
v1,v2
In Ch Ikey
FJMLHLQYXMZWTC-DTYDNVFUSA-N
Ob Score
3.4833.4833253.483325026
Suppress
0
Num Hdonors
10
Drug Likeness
0.117
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](C([C@H](O[C@H]3OC4CC(C5CCC6(C(C5(C4)C)CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)(C)CO)C(=O)O)O)O)CO)O)O)O)O
Molecule Weight
927.26
Canonical Smiles
CC1C(CC(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CC(C5CCC6(C(C5(C4)C)CC=C7C6(CCC8(C7CC(CC8O)(C)C)C)C)C)(C)CO)C(=O)O)O)O)CO)O)O)O)O
Molecular Weight
926.520
Molecular Weight
927.26
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.895
Quantitative Estimate Of Drug Likeness（Qed）
0.117