Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33700
- Core Entity Id
- 40655
- Source Entity Count
- 1
- Preferred Name
- Spherosin
- Name En
- Pubchem Id
- 176471
- Smiles Canonical
- COC1=C(C=CC(=C1OC)O)C2CC3=C(C=C(C=C3)O)OC2
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- HHNUTZFOMIAQMX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H18O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1OC)O)C2CC3=C(C=C(C=C3)O)OC2
- Cas Id
- Ob Score
- Mol Logp
- 2.8337
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.9120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spherosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spherosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spherosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
27973-50-8
Role
alias
Source
HERB_v2
Preferred
No
Name
27973-50-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydro-3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-1-benzopyran-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydro-3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-1-benzopyran-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-hydroxy-2,3-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-hydroxy-2,3-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-hydroxy-2,3-dimethoxyphenyl)chroman-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-hydroxy-2,3-dimethoxyphenyl)chroman-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-Dihydroxy-2',3'-dimethoxyisoflavan
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,4'-Dihydroxy-2',3'-dimethoxyisoflavan
Role
alias
Source
HERB_v2
Preferred
No
Name
8806U3RN0X
Role
alias
Source
itcmdb_public
Preferred
No
Name
8806U3RN0X
Role
alias
Source
HERB_v2
Preferred
No
Name
Laxifloran
Role
alias
Source
itcmdb_public
Preferred
No
Name
Laxifloran
Role
alias
Source
HERB_v2
Preferred
No
Name
Sphaerosin
Role
alias
Source
HERB_v2
Preferred
No
Name
Sphaerosin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
27973-50-83,4-Dihydro-3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-1-benzopyran-7-ol3-(4-hydroxy-2,3-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol3-(4-hydroxy-2,3-dimethoxyphenyl)chroman-7-ol7,4'-Dihydroxy-2',3'-dimethoxyisoflavan8806U3RN0XLaxifloranSphaerosin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044501
Npass
NPC84074
Tcmid
20135
Pub Chem
176471
Tcmbank
TCMBANKIN023175
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18O5/c1-20-16-13(5-6-14(19)17(16)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3
Mol Wt
302.326
Smiles
COC1=C(C=CC(=C1OC)O)C2CC3=C(C=C(C=C3)O)OC2
Mol Log P
2.833700000000001
In Ch Ikey
HHNUTZFOMIAQMX-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.912
Num Hacceptors
5
Isomeric Smiles
COC1=C(C=CC(=C1OC)O)C2CC3=C(C=C(C=C3)O)OC2
Canonical Smiles
COC1=C(C=CC(=C1OC)O)C2CC3=C(C=C(C=C3)O)OC2
Herb Alias Names
Laxifloran27973-50-8Sphaerosin7,4'-Dihydroxy-2',3'-dimethoxyisoflavanLaxifloran, (+/-)-3-(4-hydroxy-2,3-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol8806U3RN0X3-(4-hydroxy-2,3-dimethoxyphenyl)chroman-7-ol3,4-Dihydro-3-(4-hydroxy-2,3-dimethoxyphenyl)-2H-1-benzopyran-7-ol
Molecular Weight
302.32 g/mol
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
3