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
- 32839
- Core Entity Id
- 39695
- Source Entity Count
- 1
- Preferred Name
- Scopadiol
- Name En
- Pubchem Id
- 101674033
- Smiles Canonical
- CC(=CCO)CCC1C(=C)CC(C2C1(CCCC2(C)CO)C)OC(=O)C3=CC=CC=C3
- Molecular Formula
- C27H38O4
- Molecular Weight
- 426.5970
- Inchikey
- WGSYIFPPMZUQAN-OWSHGPQLSA-N
- Inchi
- InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23-,24?,26+,27-/m1/s1
- Isomeric Smiles
- C/C(=C\CO)/CC[C@@H]1C(=C)C[C@H](C2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3
- Cas Id
- Ob Score
- Mol Logp
- 5.3119
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scopadiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scopadiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scopadiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scopadiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
野甘草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YE GAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Broomwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1R,4R,4aR,8R)-8-(hydroxymethyl)-4-((E)-5-hydroxy-3-methylpent-3-enyl)-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,4R,4aR,8R)-8-(hydroxymethyl)-4-((E)-5-hydroxy-3-methylpent-3-enyl)-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455622
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455622
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16610408
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL16610408
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
野甘草YE GAN CAOSweet Broomwort((1R,4R,4aR,8R)-8-(hydroxymethyl)-4-((E)-5-hydroxy-3-methylpent-3-enyl)-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) benzoateCHEMBL455622SCHEMBL16610408
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043430
Tcmid
19520
Pub Chem
10167403344559645
Tcmbank
TCMBANKIN042888
Etcm Ingredient
Scopadiol
Itcmdb Generated
ITX-INGREDIENT-BCA4826F24C0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H38O4/c1-19(13-16-28)11-12-22-20(2)17-23(31-25(30)21-9-6-5-7-10-21)24-26(3,18-29)14-8-15-27(22,24)4/h5-7,9-10,13,22-24,28-29H,2,8,11-12,14-18H2,1,3-4H3/b19-13+/t22-,23-,24?,26+,27-/m1/s1
Mol Wt
426.5970000000002
Mol Log P
5.311900000000007
In Ch Ikey
WGSYIFPPMZUQAN-OWSHGPQLSA-N
Tcm Name
野甘草
Tcm Name2
YE GAN CAO
Mol2 Path
/TCM_database/2007_3d_all/19535.mol2
Reference
4703
Num Hdonors
2
Tcm Name En
Sweet Broomwort
Drug Likeness
0.458
Num Hacceptors
4
Isomeric Smiles
C/C(=C\CO)/CC[C@@H]1C(=C)C[C@H](C2[C@@]1(CCC[C@@]2(C)CO)C)OC(=O)C3=CC=CC=C3
Canonical Smiles
CC(=CCO)CCC1C(=C)CC(C2C1(CCCC2(C)CO)C)OC(=O)C3=CC=CC=C3
Herb Alias Names
((1R,4R,4aR,8R)-8-(hydroxymethyl)-4-((E)-5-hydroxy-3-methylpent-3-enyl)-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl) benzoate[(1R,4R,4aR,8R)-8-(hydroxymethyl)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8-dimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] benzoateCHEMBL455622SCHEMBL16610408
Molecular Weight
426.280
Molecular Weight
426.6 g/mol
Molecular Formula
C27H38O4
Molecular Formula
C27H38O4
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.147
Quantitative Estimate Of Drug Likeness（Qed）
0.458