Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18427
- Core Entity Id
- 23661
- Source Entity Count
- 1
- Preferred Name
- Erinacerin b
- Name En
- Pubchem Id
- 11515478
- Smiles Canonical
- CC(=CC(CC(=CCC1=C(C=C2C(=C1O)COC2=O)OC)C)O)C
- Molecular Formula
- C19H24O5
- Molecular Weight
- 332.3960
- Inchikey
- IEEOEOCAXCAZFD-YQJFHSMKSA-N
- Inchi
- InChI=1S/C19H24O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,13,20-21H,6,8,10H2,1-4H3/b12-5+/t13-/m1/s1
- Isomeric Smiles
- CC(=C[C@H](C/C(=C/CC1=C(C=C2C(=C1O)COC2=O)OC)/C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2772
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6170
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erinacerin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Erinacerin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erinacerin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erinacerin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
猴头菌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HOU TOU JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bearded Tooth Carpophore
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4-hydroxy-5-((2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl)-6-methoxy-3H-2-benzofuran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzofuran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzouran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzouran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
870193-55-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
870193-55-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:207377
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:207377
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erinacerine B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erinacerine B
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15828325
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15828325
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
猴头菌HOU TOU JUNBearded Tooth Carpophore4-hydroxy-5-((2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl)-6-methoxy-3H-2-benzofuran-1-one4-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzofuran-1-one4-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzouran-1-one870193-55-8CHEBI:207377Erinacerine BSCHEMBL15828325
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025570
Npass
NPC58184
Tcmid
7259
Pub Chem
11515478
Tcmbank
TCMBANKIN047914
Etcm Ingredient
Erinacerin B
Itcmdb Generated
ITX-INGREDIENT-28CB2D428477
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H24O5/c1-11(2)7-13(20)8-12(3)5-6-14-17(23-4)9-15-16(18(14)21)10-24-19(15)22/h5,7,9,13,20-21H,6,8,10H2,1-4H3/b12-5+/t13-/m1/s1
Mol Wt
332.3960000000001
Mol Log P
3.277200000000001
In Ch Ikey
IEEOEOCAXCAZFD-YQJFHSMKSA-N
Tcm Name
猴头菌
Tcm Name2
HOU TOU JUN
Mol2 Path
/TCM_database/2007_3d_all/07260.mol2
Reference
4513
Num Hdonors
2
Tcm Name En
Bearded Tooth Carpophore
Drug Likeness
0.617
Num Hacceptors
5
Isomeric Smiles
CC(=C[C@H](C/C(=C/CC1=C(C=C2C(=C1O)COC2=O)OC)/C)O)C
Canonical Smiles
CC(=CC(CC(=CCC1=C(C=C2C(=C1O)COC2=O)OC)C)O)C
Herb Alias Names
4-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzofuran-1-oneErinacerine B4-hydroxy-5-((2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl)-6-methoxy-3H-2-benzofuran-1-oneSCHEMBL15828325CHEBI:2073774-hydroxy-5-[(2E,5S)-5-hydroxy-3,7-dimethylocta-2,6-dienyl]-6-methoxy-3H-2-benzouran-1-one870193-55-8
Molecular Weight
332.160
Molecular Weight
332.4 g/mol
Molecular Formula
C19H24O5
Molecular Formula
C19H24O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.617