Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20510
- Core Entity Id
- 25979
- Source Entity Count
- 1
- Preferred Name
- Glycoside
- Name En
- Pubchem Id
- 637579
- Smiles Canonical
- CC1C(C(CC(O1)OC)N)O.Cl
- Molecular Formula
- C29H44O12
- Molecular Weight
- 584.6590
- Inchikey
- LPMXVESGRSUGHW-NZMIQZKWSA-N
- Inchi
- InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16+,17-,18-,19+,21-,22-,23-,24-,25+,26-,27-,28-,29-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]([C@@]3([C@@H]4[C@@H](CC[C@]3(C2)O)[C@@]5(CC[C@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.5150
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glycoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glycoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glycoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Acocantherin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acocantherin
Role
alias
Source
HERB_v2
Preferred
No
Name
Astrobain
Role
alias
Source
HERB_v2
Preferred
No
Name
Astrobain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycosides
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glycosides
Role
alias
Source
HERB_v2
Preferred
No
Name
Gratibain
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gratibain
Role
alias
Source
HERB_v2
Preferred
No
Name
Kombetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kombetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Rectobaina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rectobaina
Role
alias
Source
HERB_v2
Preferred
No
Name
Solufantina
Role
alias
Source
HERB_v2
Preferred
No
Name
Solufantina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strodival
Role
alias
Source
HERB_v2
Preferred
No
Name
Strodival
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strophalen
Role
alias
Source
HERB_v2
Preferred
No
Name
Strophalen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strophosan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Strophosan
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AcocantherinAstrobainGlycosidesGratibainKombetinRectobainaSolufantinaStrodivalStrophalenStrophosan
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028158
Tcmid
24711
Pub Chem
637579
Tcmbank
TCMBANKIN014737
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15+,16+,17-,18-,19+,21-,22-,23-,24-,25+,26-,27-,28-,29-/m1/s1
Mol Wt
584.6590000000007
Smiles
CC1C(C(CC(O1)OC)N)O.Cl
Mol Log P
-1.514999999999997
In Ch Ikey
LPMXVESGRSUGHW-NZMIQZKWSA-N
Num Hdonors
8
Drug Likeness
0.14
Num Hacceptors
12
Isomeric Smiles
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]([C@@]3([C@@H]4[C@@H](CC[C@]3(C2)O)[C@@]5(CC[C@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
Herb Alias Names
GlycosidesKombetinStrodivalAcocantherinRectobainaSolufantinaStrophalenStrophosanAstrobainGratibain
Molecular Formula
C7H16ClNO3
Molecular Formula
C29H44O12
Num Rotatable Bonds
4