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
- 11611
- Core Entity Id
- 16075
- Source Entity Count
- 1
- Preferred Name
- Asiaticoside e
- Name En
- Pubchem Id
- 102212085
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)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
- QRECZCMVJKJLJW-JNGPRRAUSA-N
- Inchi
- InChI=1S/C42H68O15/c1-19-9-12-42(37(53)57-36-33(51)31(49)29(47)24(56-36)17-54-35-32(50)30(48)28(46)23(16-43)55-35)14-13-40(5)21(27(42)20(19)2)7-8-26-38(3)15-22(45)34(52)39(4,18-44)25(38)10-11-41(26,40)6/h7,19-20,22-36,43-52H,8-18H2,1-6H3/t19-,20+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36+,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(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)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
- 0.1154
- Num H Donors
- 10
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asiaticoside E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Asiaticoside E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asiaticoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asiaticoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
asiaticoside E
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017069
Npass
NPC269349
Tcmid
36631
Sym Map
SMIT22443
Pub Chem
102212085
Tcmbank
TCMBANKIN008963
Itcmdb Generated
ITX-INGREDIENT-6D517BDE8B60
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C42H68O15/c1-19-9-12-42(37(53)57-36-33(51)31(49)29(47)24(56-36)17-54-35-32(50)30(48)28(46)23(16-43)55-35)14-13-40(5)21(27(42)20(19)2)7-8-26-38(3)15-22(45)34(52)39(4,18-44)25(38)10-11-41(26,40)6/h7,19-20,22-36,43-52H,8-18H2,1-6H3/t19-,20+,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,32-,33-,34+,35-,36+,38+,39+,40-,41-,42+/m1/s1
Mol Wt
812.9910000000007
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
Mol Log P
0.1154000000000032
Version
v2
In Ch Ikey
QRECZCMVJKJLJW-JNGPRRAUSA-N
Suppress
0
Num Hdonors
10
Drug Likeness
0.121
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(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)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(CC(C(C5(C)CO)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
Molecular Weight
813 g/mol
Molecular Formula
C42H68O15
Molecular Formula
C42H68O15
Num Rotatable Bonds
7