Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11610
- Core Entity Id
- 16074
- Source Entity Count
- 1
- Preferred Name
- Asiaticoside d
- Name En
- Pubchem Id
- 102212084
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
- Molecular Formula
- C48H78O18
- Molecular Weight
- 943.1340
- Inchikey
- SDRICUDLBWDVDW-QUVRKVDJSA-N
- Inchi
- InChI=1S/C48H78O18/c1-20-11-14-48(16-15-46(7)23(29(48)21(20)2)9-10-28-45(6)17-24(50)39(59)44(4,5)27(45)12-13-47(28,46)8)43(60)66-42-36(57)33(54)31(52)26(64-42)19-61-40-37(58)34(55)38(25(18-49)63-40)65-41-35(56)32(53)30(51)22(3)62-41/h9,20-22,24-42,49-59H,10-19H2,1-8H3/t20-,21+,22+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,45+,46-,47-,48+/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](C5(C)C)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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.0052
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Asiaticoside D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Asiaticoside D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asiaticoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asiaticoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
asiaticoside D
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017068
Npass
NPC216053
Tcmid
32415
Sym Map
SMIT22442
Pub Chem
102212084
Tcmbank
TCMBANKIN006972
Itcmdb Generated
ITX-INGREDIENT-456A6AF698DB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C48H78O18/c1-20-11-14-48(16-15-46(7)23(29(48)21(20)2)9-10-28-45(6)17-24(50)39(59)44(4,5)27(45)12-13-47(28,46)8)43(60)66-42-36(57)33(54)31(52)26(64-42)19-61-40-37(58)34(55)38(25(18-49)63-40)65-41-35(56)32(53)30(51)22(3)62-41/h9,20-22,24-42,49-59H,10-19H2,1-8H3/t20-,21+,22+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40-,41+,42+,45+,46-,47-,48+/m1/s1
Mol Wt
943.1340000000008
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
Mol Log P
-0.005199999999993987
Version
v2
In Ch Ikey
SDRICUDLBWDVDW-QUVRKVDJSA-N
Suppress
0
Num Hdonors
11
Drug Likeness
0.113
Num Hacceptors
18
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](C5(C)C)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[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)O)O)C)C)C2C1C)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)O)O)O)O
Molecular Weight
943.1 g/mol
Molecular Formula
C48H78O18
Molecular Formula
C48H78O18
Num Rotatable Bonds
8