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
- 22051
- Core Entity Id
- 27695
- Source Entity Count
- 1
- Preferred Name
- Ilexoside xxxvii
- Name En
- Pubchem Id
- 101641688
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
- Molecular Formula
- C42H68O15
- Molecular Weight
- 812.9910
- Inchikey
- QMZWADOITKEURJ-QWTIDRIGSA-N
- Inchi
- InChI=1S/C42H68O15/c1-20-9-14-42(36(52)57-35-32(51)30(49)28(47)23(56-35)18-54-34-31(50)29(48)27(46)22(17-43)55-34)16-15-39(4)21(33(42)41(20,6)53)7-8-25-37(2)12-11-26(45)38(3,19-44)24(37)10-13-40(25,39)5/h7,20,22-35,43-51,53H,8-19H2,1-6H3/t20-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35+,37+,38+,39-,40-,41-,42+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2595
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilexoside XXXVII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ilexoside xxxvii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ilexoside xxxvii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ilexoside xxxvii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030025
Tcmid
10982
Pub Chem
101641688
Tcmbank
TCMBANKIN043998
Etcm Ingredient
Ilexoside XXXVII
Itcmdb Generated
ITX-INGREDIENT-AAC326E2CA0E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H68O15/c1-20-9-14-42(36(52)57-35-32(51)30(49)28(47)23(56-35)18-54-34-31(50)29(48)27(46)22(17-43)55-34)16-15-39(4)21(33(42)41(20,6)53)7-8-25-37(2)12-11-26(45)38(3,19-44)24(37)10-13-40(25,39)5/h7,20,22-35,43-51,53H,8-19H2,1-6H3/t20-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32-,33-,34+,35+,37+,38+,39-,40-,41-,42+/m1/s1
Mol Wt
812.9910000000007
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
Mol Log P
0.2595000000000023
In Ch Ikey
QMZWADOITKEURJ-QWTIDRIGSA-N
Mol2 Path
/TCM_database/2007_3d_all/10984.mol2
Reference
3951
Num Hdonors
10
Drug Likeness
0.122
Num Hacceptors
15
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
Molecular Weight
812.460
Molecular Formula
C42H68O15
Molecular Formula
C42H68O15
Molecular Formula
C42H68O15
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.889
Quantitative Estimate Of Drug Likeness（Qed）
0.094