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
- 11937
- Core Entity Id
- 16436
- Source Entity Count
- 1
- Preferred Name
- Bacopasaponin g
- Name En
- Pubchem Id
- 10605023
- Smiles Canonical
- CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(O8)CO)O)O)C)(C)O)C
- Molecular Formula
- C40H64O12
- Molecular Weight
- 736.9400
- Inchikey
- TXYGLCRFBVGENR-KZBASBPBSA-N
- Inchi
- InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,46)32-22-8-9-26-36(5)12-11-27(35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,52-21)48-19-39)50-34-31(28(43)23(42)17-47-34)51-33-30(45)29(44)24(16-41)49-33/h14,21-34,41-46H,8-13,15-19H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,38-,39-,40-/m0/s1
- Isomeric Smiles
- CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)C)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7816
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Bacopasaponin G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Bacopasaponin G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bacopasaponin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bacopasaponin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
假马齿苋
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA MA CHI XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coastal Waterhyssop
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假马齿苋JIA MA CHI XIANCoastal Waterhyssop
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017491
Npass
NPC257738
Tcmid
2083
Pub Chem
10605023
Tcmbank
TCMBANKIN043838
Etcm Ingredient
Bacopasaponin G
Itcmdb Generated
ITX-INGREDIENT-2D3C2080F098
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H64O12/c1-20(2)14-21-15-38(7,46)32-22-8-9-26-36(5)12-11-27(35(3,4)25(36)10-13-37(26,6)39(22)18-40(32,52-21)48-19-39)50-34-31(28(43)23(42)17-47-34)51-33-30(45)29(44)24(16-41)49-33/h14,21-34,41-46H,8-13,15-19H2,1-7H3/t21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34-,36-,37+,38-,39-,40-/m0/s1
Mol Wt
736.9400000000005
Mol Log P
2.781600000000005
In Ch Ikey
TXYGLCRFBVGENR-KZBASBPBSA-N
Tcm Name
假马齿苋
Tcm Name2
JIA MA CHI XIAN
Mol2 Path
/TCM_database/2007_3d_all/02083.mol2
Reference
4664
Num Hdonors
6
Tcm Name En
Coastal Waterhyssop
Drug Likeness
0.174
Num Hacceptors
12
Isomeric Smiles
CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)C)(C)O)C
Canonical Smiles
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(CO7)O)O)OC8C(C(C(O8)CO)O)O)C)(C)O)C
Molecular Weight
736.440
Molecular Weight
736.9 g/mol
Molecular Formula
C40H64O12
Molecular Formula
C40H64O12
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.174