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
- 20858
- Core Entity Id
- 26366
- Source Entity Count
- 1
- Preferred Name
- Gymnasterkoreaside b
- Name En
- Pubchem Id
- 11091753
- Smiles Canonical
- CC=CC#CC#CC(CCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)O
- Molecular Formula
- C21H30O11
- Molecular Weight
- 458.4600
- Inchikey
- DUYBDGOVGTYZNZ-DOOOCGFBSA-N
- Inchi
- InChI=1S/C21H30O11/c1-2-3-4-5-6-7-13(23)8-9-29-19-17(26)16(25)15(24)14(32-19)10-30-20-18(27)21(28,11-22)12-31-20/h2-3,13-20,22-28H,8-12H2,1H3/b3-2+/t13-,14+,15+,16-,17+,18-,19+,20+,21+/m0/s1
- Isomeric Smiles
- C/C=C/C#CC#C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.3983
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gymnasterkoreaside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gymnasterkoreaside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gymnasterkoreaside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gymnasterkoreaside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
朝鲜裸菀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAO XIAN LUO WAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R)-8-Decene-4,6-diyne-1,3-diol-1-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyraside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3R)-8-Decene-4,6-diyne-1,3-diol-1-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyraside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
朝鲜裸菀CHAO XIAN LUO WAN(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol(3R)-8-Decene-4,6-diyne-1,3-diol-1-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyraside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028576
Npass
NPC312379
Tcmid
9104
Pub Chem
11091753
Tcmbank
TCMBANKIN050381
Etcm Ingredient
Gymnasterkoreaside B
Itcmdb Generated
ITX-INGREDIENT-D862B67FCA48
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O11/c1-2-3-4-5-6-7-13(23)8-9-29-19-17(26)16(25)15(24)14(32-19)10-30-20-18(27)21(28,11-22)12-31-20/h2-3,13-20,22-28H,8-12H2,1H3/b3-2+/t13-,14+,15+,16-,17+,18-,19+,20+,21+/m0/s1
Mol Wt
458.4600000000002
Mol Log P
-3.398299999999996
In Ch Ikey
DUYBDGOVGTYZNZ-DOOOCGFBSA-N
Tcm Name
朝鲜裸菀
Tcm Name2
CHAO XIAN LUO WAN
Mol2 Path
/TCM_database/2007_3d_all/09105.mol2
Reference
4196
Num Hdonors
7
Drug Likeness
0.18
Num Hacceptors
11
Isomeric Smiles
C/C=C/C#CC#C[C@@H](CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O)O
Canonical Smiles
CC=CC#CC#CC(CCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)O
Herb Alias Names
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3R)-3-hydroxydec-8-en-4,6-diynoxy]oxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-((E,3R)-3-hydroxydec-8-en-4,6-diynoxy)oxane-3,4,5-triol(3R)-8-Decene-4,6-diyne-1,3-diol-1-O-beta-D-apiofuranosyl-(1-6)-beta-D-glucopyraside
Molecular Weight
458.180
Molecular Weight
458.5 g/mol
Molecular Formula
C21H30O11
Molecular Formula
C21H30O11
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.989
Quantitative Estimate Of Drug Likeness（Qed）
0.180