Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25545
- Core Entity Id
- 31590
- Source Entity Count
- 1
- Preferred Name
- Malonylsaikosaponin a
- Name En
- Pubchem Id
- 102059426
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)COC(=O)CC(=O)O)O)O)O)O
- Molecular Formula
- C45H70O16
- Molecular Weight
- 867.0390
- Inchikey
- ZFGHOZUWNKDBHB-MWPKNAPSSA-N
- Inchi
- InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-12,14-21H2,1-7H3,(H,48,49)/t22-,23-,24-,25-,26-,27+,28+,31+,32-,33+,34-,35-,36+,37+,38+,40+,41+,42-,43+,44-,45+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)CC(=O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.8025
- Num H Donors
- 8
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malonylsaikosaponin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malonylsaikosaponin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Malonylsaikosaponin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Malonylsaikosaponin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
紫胡
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sickle-leaved Hare’s-ear
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Malonylsaikosaponin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malonylsaikosaponin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
malonylsaikosaponin d
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
紫胡ZI HUSickle-leaved Hare’s-earMalonylsaikosaponin D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034346HBIN034347
Npass
NPC8614
Tcmid
1344113442
Pub Chem
102059426102059427
Tcmbank
TCMBANKIN047525TCMBANKIN046120
Etcm Ingredient
Malonylsaikosaponin AMalonylsaikosaponin D
Itcmdb Generated
ITX-INGREDIENT-C74B7AE390FCITX-INGREDIENT-0901A848DDC0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-12,14-21H2,1-7H3,(H,48,49)/t22-,23-,24-,25-,26-,27+,28+,31+,32-,33+,34-,35-,36+,37+,38+,40+,41+,42-,43+,44-,45+/m1/s1
Mol Wt
867.0390000000007
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)COC(=O)CC(=O)O)O)O)O)O
Mol Log P
1.802500000000003
In Ch Ikey
ZFGHOZUWNKDBHB-MWPKNAPSSA-N
Tcm Name
紫胡
Tcm Name2
ZI HU
Mol2 Path
/TCM_database/2007_3d_all/13448.mol2
Reference
2247
Num Hdonors
8
Tcm Name En
Sickle-leaved Hare’s-ear
Drug Likeness
0.071
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)CC(=O)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)COC(=O)CC(=O)O)O)O)O)O
Molecular Weight
866.470
Molecular Weight
867 g/mol
Molecular Formula
C45H70O16
Molecular Formula
C45H70O16
Molecular Formula
C45H70O16
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.468
Quantitative Estimate Of Drug Likeness（Qed）
0.071