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
- 21064
- Core Entity Id
- 26600
- Source Entity Count
- 1
- Preferred Name
- Hederagenin-3-o-alpha-l-arabinopyranoside
- Name En
- Pubchem Id
- 44250225
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)OC(=O)C)O
- Molecular Formula
- C48H76O17
- Molecular Weight
- 925.1190
- Inchikey
- CPDBVIKRVHDUKD-MJWHIBESSA-N
- Inchi
- InChI=1S/C48H76O17/c1-23-32(53)36(64-41-37(62-24(2)50)33(54)27(51)21-60-41)35(56)39(61-23)65-38-34(55)28(52)20-59-40(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5552
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hederagenin-3-o-alpha-l-arabinopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hederagenin-3-o-alpha-l-arabinopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hederagenin 3-o-(2-o-acetyl-beta-d-xylopyra-nosyl)-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Hederagenin 3-o-(2-o-acetyl-beta-d-xylopyra-nosyl)-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028871HBIN028870
Npass
NPC289
Tcmid
362919260
Pub Chem
44250225101118028
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H76O17/c1-23-32(53)36(64-41-37(62-24(2)50)33(54)27(51)21-60-41)35(56)39(61-23)65-38-34(55)28(52)20-59-40(38)63-31-12-13-44(5)29(45(31,6)22-49)11-14-47(8)30(44)10-9-25-26-19-43(3,4)15-17-48(26,42(57)58)18-16-46(25,47)7/h9,23,26-41,49,51-56H,10-22H2,1-8H3,(H,57,58)/t23-,26-,27-,28-,29+,30+,31-,32-,33-,34-,35+,36+,37+,38+,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
Mol Wt
925.1190000000006
Mol Log P
2.555200000000007
In Ch Ikey
CPDBVIKRVHDUKD-MJWHIBESSA-N
Num Hdonors
8
Drug Likeness
0.094
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)OC(=O)C)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(CO8)O)O)OC(=O)C)O
Molecular Formula
C48H76O17
Num Rotatable Bonds
9