Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15092
- Core Entity Id
- 19940
- Source Entity Count
- 1
- Preferred Name
- Congmuyanoside a
- Name En
- Pubchem Id
- 163184101
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C(=O)O)C
- Molecular Formula
- C41H66O14
- Molecular Weight
- 782.9650
- Inchikey
- QXLQUZDSFPAXJD-XSFKZOBRSA-N
- Inchi
- InChI=1S/C41H66O14/c1-36(2)13-14-41(35(50)51)21(15-36)20-7-8-25-37(3)11-10-27(38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45)54-33-31(49)32(22(44)18-52-33)55-34-30(48)29(47)28(46)23(17-42)53-34/h7,21-34,42-49H,8-19H2,1-6H3,(H,50,51)/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,40+,41+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4643
- Num H Donors
- 9
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Congmuyanoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Congmuyanoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Congmuyanoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Congmuyanoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
辽东楤木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAO DONG CONG MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Liaodong Aralia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
辽东楤木LIAO DONG CONG MULiaodong Aralia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021351
Tcmid
3976
Pub Chem
163184101
Tcmbank
TCMBANKIN035591
Etcm Ingredient
Congmuyanoside A
Itcmdb Generated
ITX-INGREDIENT-180CD31D579CITX-INGREDIENT-5713FF964D0B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C41H66O14/c1-36(2)13-14-41(35(50)51)21(15-36)20-7-8-25-37(3)11-10-27(38(4,19-43)24(37)9-12-39(25,5)40(20,6)16-26(41)45)54-33-31(49)32(22(44)18-52-33)55-34-30(48)29(47)28(46)23(17-42)53-34/h7,21-34,42-49H,8-19H2,1-6H3,(H,50,51)/t21-,22-,23+,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,40+,41+/m0/s1
Mol Wt
782.9650000000007
Mol Log P
1.464300000000004
In Ch Ikey
QXLQUZDSFPAXJD-XSFKZOBRSA-N
Tcm Name
辽东楤木
Tcm Name2
LIAO DONG CONG MU
Mol2 Path
/TCM_database/2007_3d_all/03976.mol2
Reference
4892
Num Hdonors
9
Tcm Name En
Liaodong Aralia
Drug Likeness
0.132
Num Hacceptors
13
Isomeric Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C(=O)O)C
Molecular Weight
782.450
Molecular Formula
C41H66O14
Molecular Formula
C41H66O14
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.977
Quantitative Estimate Of Drug Likeness（Qed）
0.132