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
- 13937
- Core Entity Id
- 18660
- Source Entity Count
- 1
- Preferred Name
- Caudostroside
- Name En
- Pubchem Id
- 12302562
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H])[ C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6
- Molecular Formula
- C30H44O9
- Molecular Weight
- 548.6730
- Inchikey
- NHHVCMQEIZXJDB-VLIIRIEDSA-N
- Inchi
- InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,27,32,34-35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,24+,25-,27+,28-,29-,30-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2892
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caudostroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Caudostroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caudostroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caudostroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
羊角拗子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG JIAO AO ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Divaricate Strophanthus Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
羊角拗子YANG JIAO AO ZIDivaricate Strophanthus Seed
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019970
Tcmid
3332
Pub Chem
12302562
Tcmbank
TCMBANKIN055376
Etcm Ingredient
Caudostroside
Itcmdb Generated
ITX-INGREDIENT-844247E0B6D3ITX-INGREDIENT-AF912F09972C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-25,27,32,34-35H,5-10,12-14H2,1-4H3/t15-,17+,18-,19+,20+,21-,23-,24+,25-,27+,28-,29-,30-/m0/s1
Mol Wt
548.6730000000003
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C(=O)[C@]([H])(O[H])[C@](C([H])([H])[H])([C@@]([H])(C2=C([H])C(=O)OC2([H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H])[
C@@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O6
Mol Log P
2.289200000000001
In Ch Ikey
NHHVCMQEIZXJDB-VLIIRIEDSA-N
Tcm Name
羊角拗子
Tcm Name2
YANG JIAO AO ZI
Mol2 Path
/TCM_database/2003_3d_all/1263.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Divaricate Strophanthus Seed
Drug Likeness
0.358
Num Hacceptors
9
Isomeric Smiles
C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)OC)O
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O
Molecular Weight
548.300
Molecular Formula
C30H44O9
Molecular Formula
C30H44O9
Molecular Formula
C30H44O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.418