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
- 17827
- Core Entity Id
- 22988
- Source Entity Count
- 1
- Preferred Name
- Eburical
- Name En
- Pubchem Id
- 101596831
- Smiles Canonical
- CC(C)C(=C)CCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
- Molecular Formula
- C31H50O2
- Molecular Weight
- 454.7390
- Inchikey
- PEYIALKYLJOEBP-ITKMBEFXSA-N
- Inchi
- InChI=1S/C31H50O2/c1-20(2)21(3)9-10-22(19-32)23-13-17-31(8)25-11-12-26-28(4,5)27(33)15-16-29(26,6)24(25)14-18-30(23,31)7/h19-20,22-23,26-27,33H,3,9-18H2,1-2,4-8H3/t22-,23+,26-,27-,29+,30+,31-/m0/s1
- Isomeric Smiles
- CC(C)C(=C)CC[C@@H](C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.9041
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eburical
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eburical
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eburical
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eburical
Role
preferred
Source
TCMBank
Preferred
Yes
Name
阿里红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
A LI HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fomes Officinalis Sporocarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
阿里红A LI HONGFomes Officinalis Sporocarp
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024774
Npass
NPC304599
Tcmid
6671
Pub Chem
101596831
Tcmbank
TCMBANKIN038092
Etcm Ingredient
Eburical
Itcmdb Generated
ITX-INGREDIENT-7FD059728394
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O2/c1-20(2)21(3)9-10-22(19-32)23-13-17-31(8)25-11-12-26-28(4,5)27(33)15-16-29(26,6)24(25)14-18-30(23,31)7/h19-20,22-23,26-27,33H,3,9-18H2,1-2,4-8H3/t22-,23+,26-,27-,29+,30+,31-/m0/s1
Mol Wt
454.7390000000003
Mol Log P
7.90410000000001
In Ch Ikey
PEYIALKYLJOEBP-ITKMBEFXSA-N
Tcm Name
阿里红
Tcm Name2
A LI HONG
Mol2 Path
/TCM_database/2007_3d_all/06672.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Fomes Officinalis Sporocarp
Drug Likeness
0.327
Num Hacceptors
2
Isomeric Smiles
CC(C)C(=C)CC[C@@H](C=O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C
Canonical Smiles
CC(C)C(=C)CCC(C=O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
Molecular Weight
454.380
Molecular Weight
454.7 g/mol
Molecular Formula
C31H50O2
Molecular Formula
C31H50O2
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.738
Quantitative Estimate Of Drug Likeness（Qed）
0.327