Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36330
- Core Entity Id
- 43574
- Source Entity Count
- 1
- Preferred Name
- Vellerol
- Name En
- Pubchem Id
- 180721
- Smiles Canonical
- CC1C=C(C(=CC2C1CC(C2)(C)C)CO)C=O
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- VLSLDDINWGVCNM-MISXGVKJSA-N
- Inchi
- InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3/t10-,11+,14+/m0/s1
- Isomeric Smiles
- C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.7325
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vellerol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vellerol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vellerol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
vellerol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Azulenecarboxaldehyde, 1,2,3,3a,4,8a-hexahydro-7-(hydroxymethyl)-2,2,4-trimethyl-, (3aR-(3aalpha,4alpha,8aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Azulenecarboxaldehyde, 1,2,3,3a,4,8a-hexahydro-7-(hydroxymethyl)-2,2,4-trimethyl-, (3aR-(3aalpha,4alpha,8aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
96910-72-4
Role
alias
Source
HERB_v2
Preferred
No
Name
96910-72-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:215212
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:215212
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479504
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479504
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10165114
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10165114
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80242623
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80242623
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde6-Azulenecarboxaldehyde, 1,2,3,3a,4,8a-hexahydro-7-(hydroxymethyl)-2,2,4-trimethyl-, (3aR-(3aalpha,4alpha,8aalpha))-96910-72-4CHEBI:215212CHEMBL479504DTXCID10165114DTXSID80242623
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047781
Npass
NPC263698
Tcmid
22350
Pub Chem
180721
Tcmbank
TCMBANKIN037066
Etcm Ingredient
Vellerol
Itcmdb Generated
ITX-INGREDIENT-09D0D29C3FDF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O2/c1-10-4-12(8-16)13(9-17)5-11-6-15(2,3)7-14(10)11/h4-5,8,10-11,14,17H,6-7,9H2,1-3H3/t10-,11+,14+/m0/s1
Mol Wt
234.3389999999999
Smiles
CC1C=C(C(=CC2C1CC(C2)(C)C)CO)C=O
Mol Log P
2.732500000000001
In Ch Ikey
VLSLDDINWGVCNM-MISXGVKJSA-N
Mol2 Path
/TCM_database/2007_3d_all/22366.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.746
Num Hacceptors
2
Isomeric Smiles
C[C@H]1C=C(C(=C[C@H]2[C@@H]1CC(C2)(C)C)CO)C=O
Canonical Smiles
CC1C=C(C(=CC2C1CC(C2)(C)C)CO)C=O
Herb Alias Names
96910-72-4DTXSID80242623(3aR,4R,8aR)-7-(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,8a-tetrahydro-1H-azulene-6-carbaldehyde6-Azulenecarboxaldehyde, 1,2,3,3a,4,8a-hexahydro-7-(hydroxymethyl)-2,2,4-trimethyl-, (3aR-(3aalpha,4alpha,8aalpha))-CHEMBL479504DTXCID10165114CHEBI:215212
Molecular Weight
234.160
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.888
Quantitative Estimate Of Drug Likeness（Qed）
0.746