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
- 31613
- Core Entity Id
- 38327
- Source Entity Count
- 1
- Preferred Name
- Randiasaponin v
- Name En
- Pubchem Id
- 101053003
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)(C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)O)O
- Molecular Formula
- C48H78O17
- Molecular Weight
- 927.1350
- Inchikey
- XKCYGFOTBNKMOU-DLSXNZIGSA-N
- Inchi
- InChI=1S/C48H78O17/c1-22-29(51)32(54)34(56)38(61-22)64-36-30(52)24(50)21-60-40(36)63-28-13-14-44(6)26(43(28,4)5)12-15-46(8)27(44)11-10-23-37-47(9,59)42(2,3)16-18-48(37,19-17-45(23,46)7)41(58)65-39-35(57)33(55)31(53)25(20-49)62-39/h10,22,24-40,49-57,59H,11-21H2,1-9H3/t22-,24-,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-,48-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@](C(CC7)(C)C)(C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1681
- Num H Donors
- 10
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Randiasaponin V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Randiasaponin V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Randiasaponin v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Randiasaponin v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
巴拿马山石榴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BA NA MA SHAN SHI LIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Malabar Randia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
巴拿马山石榴BA NA MA SHAN SHI LIUTaiwan Malabar Randia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041931
Npass
NPC123732
Tcmid
18524
Pub Chem
101053003
Tcmbank
TCMBANKIN042451
Etcm Ingredient
Randiasaponin V
Itcmdb Generated
ITX-INGREDIENT-124CE5B9EA2A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H78O17/c1-22-29(51)32(54)34(56)38(61-22)64-36-30(52)24(50)21-60-40(36)63-28-13-14-44(6)26(43(28,4)5)12-15-46(8)27(44)11-10-23-37-47(9,59)42(2,3)16-18-48(37,19-17-45(23,46)7)41(58)65-39-35(57)33(55)31(53)25(20-49)62-39/h10,22,24-40,49-57,59H,11-21H2,1-9H3/t22-,24-,25+,26-,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-,48-/m0/s1
Mol Wt
927.1350000000008
Mol Log P
1.168100000000005
In Ch Ikey
XKCYGFOTBNKMOU-DLSXNZIGSA-N
Tcm Name
巴拿马山石榴
Tcm Name2
BA NA MA SHAN SHI LIU
Mol2 Path
/TCM_database/2007_3d_all/18539.mol2
Reference
3951
Num Hdonors
10
Tcm Name En
Taiwan Malabar Randia
Drug Likeness
0.098
Num Hacceptors
17
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6[C@](C(CC7)(C)C)(C)O)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6C(C(CC7)(C)C)(C)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)O)O)O
Molecular Weight
926.520
Molecular Weight
927.1 g/mol
Molecular Formula
C48H78O17
Molecular Formula
C48H78O17
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.041
Quantitative Estimate Of Drug Likeness（Qed）
0.098