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
- 34113
- Core Entity Id
- 41113
- Source Entity Count
- 1
- Preferred Name
- Styraxlignolide a
- Name En
- Pubchem Id
- 101966709
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCOC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)OC
- Molecular Formula
- C31H40O14
- Molecular Weight
- 636.6470
- Inchikey
- CHYBUERPLWTGCK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H40O14/c1-38-19-7-6-16(11-21(19)39-2)20-12-17-9-15(10-22(40-3)29(17)44-20)5-4-8-41-31-28(37)26(35)25(34)23(45-31)14-43-30-27(36)24(33)18(32)13-42-30/h6-7,9-12,18,23-28,30-37H,4-5,8,13-14H2,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCOC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.3380
- Num H Donors
- 6
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1490
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Styraxlignolide A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Styraxlignolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Styraxlignolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
日本安息香茎皮*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN AN XI XIANG JING PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Snowbell Stem-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3-(2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl)propoxy)-6-((3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-601905
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC601905
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
日本安息香茎皮*RI BEN AN XI XIANG JING PIJapanese Snowbell Stem-bark2-(3-(2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl)propoxy)-6-((3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triol2-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triolNSC-601905NSC601905
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045020
Tcmid
20406
Pub Chem
101966709353480
Tcmbank
TCMBANKIN041016
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O14/c1-38-19-7-6-16(11-21(19)39-2)20-12-17-9-15(10-22(40-3)29(17)44-20)5-4-8-41-31-28(37)26(35)25(34)23(45-31)14-43-30-27(36)24(33)18(32)13-42-30/h6-7,9-12,18,23-28,30-37H,4-5,8,13-14H2,1-3H3
Mol Wt
636.6470000000004
Mol Log P
0.3380000000000001
In Ch Ikey
CHYBUERPLWTGCK-UHFFFAOYSA-N
Tcm Name
日本安息香茎皮*
Tcm Name2
RI BEN AN XI XIANG JING PI
Mol2 Path
/TCM_database/2007_3d_all/20422.mol2
Reference
4096
Num Hdonors
6
Tcm Name En
Japanese Snowbell Stem-bark
Drug Likeness
0.149
Num Hacceptors
14
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCOC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC3=C(O2)C(=CC(=C3)CCCOC4C(C(C(C(O4)COC5C(C(C(CO5)O)O)O)O)O)O)OC)OC
Herb Alias Names
NSC6019052-[3-[2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl]propoxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol2-(3-(2-(3,4-dimethoxyphenyl)-7-methoxy-1-benzofuran-5-yl)propoxy)-6-((3,4,5-trihydroxyoxan-2-yl)oxymethyl)oxane-3,4,5-triolNSC-601905
Molecular Weight
636.6 g/mol
Molecular Formula
C31H40O14
Num Rotatable Bonds
12