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
- 9668
- Core Entity Id
- 13914
- Source Entity Count
- 1
- Preferred Name
- Adenostemmmoside b
- Name En
- Pubchem Id
- 21672520
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C26H38O10
- Molecular Weight
- 510.5800
- Inchikey
- OQZUFKKMWLOWKV-BXQSGASKSA-N
- Inchi
- InChI=1S/C26H38O10/c1-12-13-9-16(28)26(34)24(3)7-4-6-23(2,15(24)5-8-25(26,10-13)20(12)32)22(33)36-21-19(31)18(30)17(29)14(11-27)35-21/h13-19,21,27-31,34H,1,4-11H2,2-3H3/t13-,14-,15-,16+,17-,18+,19-,21+,23-,24-,25+,26-/m1/s1
- Isomeric Smiles
- C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)C(=C)C4=O)O)O)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4367
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adenostemmmoside B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmmoside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Adenostemmmoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Adenostemmmoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
adenostemmmoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014697
Tcmid
23673
Sym Map
SMIT22196
Tcm Id
7160
Pub Chem
21672520
Tcmbank
TCMBANKIN007650
Itcmdb Generated
ITX-INGREDIENT-D1DA2EF09675
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H38O10/c1-12-13-9-16(28)26(34)24(3)7-4-6-23(2,15(24)5-8-25(26,10-13)20(12)32)22(33)36-21-19(31)18(30)17(29)14(11-27)35-21/h13-19,21,27-31,34H,1,4-11H2,2-3H3/t13-,14-,15-,16+,17-,18+,19-,21+,23-,24-,25+,26-/m1/s1
Mol Wt
510.5800000000002
Smiles
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-0.4366999999999993
Version
v2
In Ch Ikey
OQZUFKKMWLOWKV-BXQSGASKSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.216
Num Hacceptors
10
Isomeric Smiles
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@H](C[C@H](C3)C(=C)C4=O)O)O)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
CC1(CCCC2(C1CCC34C2(C(CC(C3)C(=C)C4=O)O)O)C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
Molecular Weight
0
Molecular Formula
C26H38O10
Molecular Formula
C26H38O10
Num Rotatable Bonds
3