Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 8Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36328
- Core Entity Id
- 43572
- Source Entity Count
- 1
- Preferred Name
- Velleral
- Name En
- Pubchem Id
- 14412869
- Smiles Canonical
- CC1C=C(C(=CC2C1CC(C2)(C)C)C=O)C=O
- Molecular Formula
- C15H20O2
- Molecular Weight
- 232.3230
- Inchikey
- GUAUUIHVMRMGCT-MISXGVKJSA-N
- Inchi
- InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-11,14H,6-7H2,1-3H3/t10-,11+,14+/m0/s1
- Isomeric Smiles
- C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)C=O)C=O
- Cas Id
- 50656-61-6
- Ob Score
- 36.7629
- Mol Logp
- 2.9391
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Velleral
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Velleral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Velleral
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Velleral
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Velleral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Velleral
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
辣乳菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA RU GU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peppery Milky
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Vellearal
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Vellearal
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,8R,8aR)-1,2,3,3a,8,8a-Hexahydro-2,2,8-trimethyl-5,6-azulenedicarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,8R,8aR)-1,2,3,3a,8,8a-Hexahydro-2,2,8-trimethyl-5,6-azulenedicarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3aR,8R,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3aR,8R,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:205523
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:205523
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479316
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479316
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301030304
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301030304
Role
alias
Source
HERB_v2
Preferred
No
Name
Lactarane
Role
alias
Source
HERB_v2
Preferred
No
Name
Lactarane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q7919171
Role
alias
Source
HERB_v2
Preferred
No
Name
Q7919171
Role
alias
Source
itcmdb_public
Preferred
No
Name
velleral
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
辣乳菇LA RU GUPeppery Milky(-)-Vellearal(3aR,8R,8aR)-1,2,3,3a,8,8a-Hexahydro-2,2,8-trimethyl-5,6-azulenedicarboxaldehyde(3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3aR,8R,8aR)-CHEBI:205523CHEMBL479316DTXSID301030304LactaraneQ7919171
Cross References
Trusted external identifiers retained for this final record.
Cas
50656-61-6
Herb
HBIN047779
Npass
NPC183422
Tcmid
22348
Tcmsp
MOL010520
Sym Map
SMIT11556
Pub Chem
14412869
Tcmbank
TCMBANKIN043585
Etcm Ingredient
Velleral
Itcmdb Generated
ITX-INGREDIENT-255D99C0F14F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8-11,14H,6-7H2,1-3H3/t10-,11+,14+/m0/s1
Mol Wt
232.323
Cas Id
50656-61-6
Mol Log P
2.939100000000002
Version
v1,v2
In Ch Ikey
GUAUUIHVMRMGCT-MISXGVKJSA-N
Ob Score
36.7629236.7629200736.763
Suppress
0
Tcm Name
辣乳菇
Tcm Name2
LA RU GU
Mol2 Path
/TCM_database/2007_3d_all/22364.mol2
Reference
660
Num Hdonors
0
Tcm Name En
Peppery Milky
Drug Likeness
0.686
Num Hacceptors
2
Isomeric Smiles
C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)C=O)C=O
Molecule Weight
232.35
Canonical Smiles
CC1C=C(C(=CC2C1CC(C2)(C)C)C=O)C=O
Herb Alias Names
Lactarane(-)-VellearalCHEMBL4793165,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-2,2,8-trimethyl-, (3aR,8R,8aR)-CHEBI:205523DTXSID301030304Q7919171(3aR,8R,8aR)-1,2,3,3a,8,8a-Hexahydro-2,2,8-trimethyl-5,6-azulenedicarboxaldehyde(3aR,8R,8aR)-2,2,8-trimethyl-3,3a,8,8a-tetrahydro-1H-azulene-5,6-dicarbaldehyde
Molecular Weight
232.150
Molecular Weight
232.32
Molecular Formula
C15H20O2
Molecular Formula
C15H20O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.890
Quantitative Estimate Of Drug Likeness（Qed）
0.686