Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9179
- Core Entity Id
- 13369
- Source Entity Count
- 1
- Preferred Name
- 9-hydroxyvelleral
- Name En
- Pubchem Id
- 57146
- Smiles Canonical
- CC1C=C(C(=CC2(C1CC(C2)(C)C)O)C=O)C=O
- Molecular Formula
- C15H20O3
- Molecular Weight
- 248.3220
- Inchikey
- ABDLNDXNWOFSAT-ZBINZKHDSA-N
- Inchi
- InChI=1S/C15H20O3/c1-10-4-11(7-16)12(8-17)5-15(18)9-14(2,3)6-13(10)15/h4-5,7-8,10,13,18H,6,9H2,1-3H3/t10-,13+,15-/m0/s1
- Isomeric Smiles
- C[C@H]1C=C(C(=C[C@]2([C@@H]1CC(C2)(C)C)O)C=O)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.0540
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-Hydroxyvelleral
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-hydroxyvelleral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
9-hydroxyvelleral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-hydroxyvelleral
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,3,8,8a-tetrahydroazulene-5,6-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,3,8,8a-tetrahydroazulene-5,6-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-3a-hydroxy-2,2,8-trimethyl-, (3aS-(3a-alpha,8-alpha,8a-alpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-3a-hydroxy-2,2,8-trimethyl-, (3aS-(3a-alpha,8-alpha,8a-alpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
96910-73-5
Role
alias
Source
HERB_v2
Preferred
No
Name
96910-73-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 1707
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1707
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID70165115
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID70165115
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40242624
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40242624
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,3,8,8a-tetrahydroazulene-5,6-dicarbaldehyde5,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-3a-hydroxy-2,2,8-trimethyl-, (3aS-(3a-alpha,8-alpha,8a-alpha))-96910-73-5CCRIS 1707DTXCID70165115DTXSID40242624
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014125
Npass
NPC147694
Tcmid
10821
Pub Chem
57146
Tcmbank
TCMBANKIN041183
Etcm Ingredient
9-Hydroxyvelleral
Itcmdb Generated
ITX-INGREDIENT-40656D6A6962
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O3/c1-10-4-11(7-16)12(8-17)5-15(18)9-14(2,3)6-13(10)15/h4-5,7-8,10,13,18H,6,9H2,1-3H3/t10-,13+,15-/m0/s1
Mol Wt
248.322
Smiles
CC1C=C(C(=CC2(C1CC(C2)(C)C)O)C=O)C=O
Mol Log P
2.054
In Ch Ikey
ABDLNDXNWOFSAT-ZBINZKHDSA-N
Mol2 Path
/TCM_database/2007_3d_all/10822.mol2
Reference
660
Num Hdonors
1
Drug Likeness
0.761
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C=C(C(=C[C@]2([C@@H]1CC(C2)(C)C)O)C=O)C=O
Canonical Smiles
CC1C=C(C(=CC2(C1CC(C2)(C)C)O)C=O)C=O
Herb Alias Names
96910-73-5CCRIS 1707DTXSID402426245,6-Azulenedicarboxaldehyde, 1,2,3,3a,8,8a-hexahydro-3a-hydroxy-2,2,8-trimethyl-, (3aS-(3a-alpha,8-alpha,8a-alpha))-(3aS,8S,8aR)-3a-hydroxy-2,2,8-trimethyl-1,3,8,8a-tetrahydroazulene-5,6-dicarbaldehydeDTXCID70165115
Molecular Weight
248.140
Molecular Weight
248.32 g/mol
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Molecular Formula
C15H20O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.787
Quantitative Estimate Of Drug Likeness（Qed）
0.761