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
- 33701
- Core Entity Id
- 40656
- Source Entity Count
- 1
- Preferred Name
- Spherosinin
- Name En
- Pubchem Id
- 5321428
- Smiles Canonical
- CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C(=C(C=C4)O)OC)OC)C
- Molecular Formula
- C22H24O5
- Molecular Weight
- 368.4290
- Inchikey
- DVQGSNPWOLEDRV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H24O5/c1-22(2)8-7-13-9-14-10-15(12-26-18(14)11-19(13)27-22)16-5-6-17(23)21(25-4)20(16)24-3/h5-9,11,15,23H,10,12H2,1-4H3
- Isomeric Smiles
- CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C(=C(C=C4)O)OC)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.3123
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spherosinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spherosinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spherosinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-4-[7,8-DIHYDRO-2,2-DIMETHYL-2H,6H-BENZO[1,2-B:5,4-B']DIPYRAN-7-YL ]-2,3-DIMETHOXYPHENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-4-[7,8-DIHYDRO-2,2-DIMETHYL-2H,6H-BENZO[1,2-B:5,4-B']DIPYRAN-7-YL ]-2,3-DIMETHOXYPHENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
56495-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
56495-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-321903
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-321903
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12080019
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12080019
Role
alias
Source
HERB_v2
Preferred
No
Name
Sphaerosinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sphaerosinin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-4-[7,8-DIHYDRO-2,2-DIMETHYL-2H,6H-BENZO[1,2-B:5,4-B']DIPYRAN-7-YL ]-2,3-DIMETHOXYPHENOL56495-96-6DB-321903LMPK12080019Sphaerosinin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044502
Npass
NPC86214
Tcmid
20136
Pub Chem
5321428
Tcmbank
TCMBANKIN035298
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O5/c1-22(2)8-7-13-9-14-10-15(12-26-18(14)11-19(13)27-22)16-5-6-17(23)21(25-4)20(16)24-3/h5-9,11,15,23H,10,12H2,1-4H3
Mol Wt
368.4290000000001
Smiles
CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C(=C(C=C4)O)OC)OC)C
Mol Log P
4.312300000000004
In Ch Ikey
DVQGSNPWOLEDRV-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.875
Num Hacceptors
5
Isomeric Smiles
CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C(=C(C=C4)O)OC)OC)C
Canonical Smiles
CC1(C=CC2=C(O1)C=C3C(=C2)CC(CO3)C4=C(C(=C(C=C4)O)OC)OC)C
Herb Alias Names
SphaerosininLMPK1208001956495-96-6DB-321903(+)-4-[7,8-DIHYDRO-2,2-DIMETHYL-2H,6H-BENZO[1,2-B:5,4-B']DIPYRAN-7-YL ]-2,3-DIMETHOXYPHENOL
Molecular Weight
368.4 g/mol
Molecular Formula
C22H24O5
Molecular Formula
C22H24O5
Num Rotatable Bonds
3