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
- 33722
- Core Entity Id
- 40679
- Source Entity Count
- 1
- Preferred Name
- Spionoside a
- Name En
- Pubchem Id
- 11968951
- Smiles Canonical
- CC(C=CC1(C(=CC(=O)CC1(C)C)CO)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C19H30O9
- Molecular Weight
- 402.4400
- Inchikey
- STLXSEIODIBOIC-CDPGZDAZSA-N
- Inchi
- InChI=1S/C19H30O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1
- Isomeric Smiles
- C[C@@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6036
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spionoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spionoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spionoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spionoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-((E,3S)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-1-enyl)cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,9S)-6-Hydroxyinamoside, ((-)-(6S,9S)-9-O-beta-D-glucopyranosyloxy-6,13-dihydroxy-3-oxo-alpha-ionol)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9S)-6-Hydroxyinamoside, ((-)-(6S,9S)-9-O-beta-D-glucopyranosyloxy-6,13-dihydroxy-3-oxo-alpha-ionol)
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-((E,3S)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-1-enyl)cyclohex-2-en-1-one(4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one(6S,9S)-6-Hydroxyinamoside, ((-)-(6S,9S)-9-O-beta-D-glucopyranosyloxy-6,13-dihydroxy-3-oxo-alpha-ionol)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044529
Npass
NPC37699
Tcmid
20157
Pub Chem
11968951
Tcmbank
TCMBANKIN040135
Etcm Ingredient
Spionoside A
Itcmdb Generated
ITX-INGREDIENT-EA0138D0AA61
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H30O9/c1-10(27-17-16(25)15(24)14(23)13(9-21)28-17)4-5-19(26)11(8-20)6-12(22)7-18(19,2)3/h4-6,10,13-17,20-21,23-26H,7-9H2,1-3H3/b5-4+/t10-,13+,14+,15-,16+,17+,19+/m0/s1
Mol Wt
402.4400000000001
Smiles
CC(C=CC1(C(=CC(=O)CC1(C)C)CO)O)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-1.603599999999999
In Ch Ikey
STLXSEIODIBOIC-CDPGZDAZSA-N
Mol2 Path
/TCM_database/2007_3d_all/20173.mol2
Reference
1998
Num Hdonors
6
Drug Likeness
0.288
Num Hacceptors
9
Isomeric Smiles
C[C@@H](/C=C/[C@]1(C(=CC(=O)CC1(C)C)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC(C=CC1(C(=CC(=O)CC1(C)C)CO)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
(4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one(4S)-4-hydroxy-3-(hydroxymethyl)-5,5-dimethyl-4-((E,3S)-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-1-enyl)cyclohex-2-en-1-one(6S,9S)-6-Hydroxyinamoside, ((-)-(6S,9S)-9-O-beta-D-glucopyranosyloxy-6,13-dihydroxy-3-oxo-alpha-ionol)
Molecular Weight
402.190
Molecular Weight
402.4 g/mol
Molecular Formula
C19H30O9
Molecular Formula
C19H30O9
Molecular Formula
C19H30O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.835
Quantitative Estimate Of Drug Likeness（Qed）
0.269