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
- 34111
- Core Entity Id
- 41110
- Source Entity Count
- 1
- Preferred Name
- Styraxjaponoside a
- Name En
- Pubchem Id
- 11157094
- Smiles Canonical
- COC1=C(C=CC(=C1)C(C2C(COC2=O)C(C3=CC4=C(C=C3)OCO4)O)O)OC5C(C(C(C(O5)CO)O)O)O
- Molecular Formula
- C26H30O13
- Molecular Weight
- 550.5130
- Inchikey
- NIIFAUHRYCGALG-HLMQNJTASA-N
- Inchi
- InChI=1S/C26H30O13/c1-34-16-6-12(3-5-15(16)38-26-24(32)23(31)22(30)18(8-27)39-26)21(29)19-13(9-35-25(19)33)20(28)11-2-4-14-17(7-11)37-10-36-14/h2-7,13,18-24,26-32H,8-10H2,1H3/t13-,18+,19-,20?,21?,22+,23-,24+,26+/m0/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C([C@@H]2[C@H](COC2=O)C(C3=CC4=C(C=C3)OCO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8412
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Styraxjaponoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Styraxjaponoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
styraxjaponoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
styraxjaponoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,4R)-4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-[hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,4R)-4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-[hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,4R)-4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-[hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045018
Tcmid
20404
Pub Chem
11157094
Tcmbank
TCMBANKIN042994
Etcm Ingredient
styraxjaponoside A
Itcmdb Generated
ITX-INGREDIENT-02498E77E7CC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O13/c1-34-16-6-12(3-5-15(16)38-26-24(32)23(31)22(30)18(8-27)39-26)21(29)19-13(9-35-25(19)33)20(28)11-2-4-14-17(7-11)37-10-36-14/h2-7,13,18-24,26-32H,8-10H2,1H3/t13-,18+,19-,20?,21?,22+,23-,24+,26+/m0/s1
Mol Wt
550.5130000000004
Smiles
COC1=C(C=CC(=C1)C(C2C(COC2=O)C(C3=CC4=C(C=C3)OCO4)O)O)OC5C(C(C(C(O5)CO)O)O)O
Mol Log P
-0.8411999999999993
In Ch Ikey
NIIFAUHRYCGALG-HLMQNJTASA-N
Mol2 Path
/TCM_database/2007_3d_all/20420.mol2
Reference
2546
Num Hdonors
6
Drug Likeness
0.223
Num Hacceptors
13
Isomeric Smiles
COC1=C(C=CC(=C1)C([C@@H]2[C@H](COC2=O)C(C3=CC4=C(C=C3)OCO4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C(C2C(COC2=O)C(C3=CC4=C(C=C3)OCO4)O)O)OC5C(C(C(C(O5)CO)O)O)O
Herb Alias Names
(3S,4R)-4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-3-[hydroxy-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
Molecular Weight
550.170
Molecular Weight
550.5 g/mol
Molecular Formula
C26H30O13
Molecular Formula
C26H30O13
Molecular Formula
C26H30O13
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.223