Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36655
- Core Entity Id
- 43938
- Source Entity Count
- 1
- Preferred Name
- Warburganal
- Name En
- Pubchem Id
- 72502
- Smiles Canonical
- CC1(CCCC2(C1CC=C(C2(C=O)O)C=O)C)C
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- QGMWDUUHVVLHNP-AEGPPILISA-N
- Inchi
- InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2780
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Warburganal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Warburganal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Warburganal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
warburganal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-WARBURGANAL
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-WARBURGANAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4A48Y1F67H
Role
alias
Source
HERB_v2
Preferred
No
Name
4A48Y1F67H
Role
alias
Source
itcmdb_public
Preferred
No
Name
62994-47-2
Role
alias
Source
HERB_v2
Preferred
No
Name
62994-47-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10032
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10032
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20212204
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20212204
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4A48Y1F67H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4A48Y1F67H
Role
alias
Source
itcmdb_public
Preferred
No
Name
WARBURGANAL [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
WARBURGANAL [MI]
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-WARBURGANAL(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehyde4A48Y1F67H62994-47-2CHEBI:10032DTXSID20212204UNII-4A48Y1F67HWARBURGANAL [MI]
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048202
Npass
NPC70685
Tcmid
22622
Pub Chem
72502
Tcmbank
TCMBANKIN038272
Etcm Ingredient
Warburganal
Itcmdb Generated
ITX-INGREDIENT-8204B86DAF19
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O3/c1-13(2)7-4-8-14(3)12(13)6-5-11(9-16)15(14,18)10-17/h5,9-10,12,18H,4,6-8H2,1-3H3/t12-,14-,15+/m0/s1
Mol Wt
250.338
Smiles
CC1(CCCC2(C1CC=C(C2(C=O)O)C=O)C)C
Mol Log P
2.278
In Ch Ikey
QGMWDUUHVVLHNP-AEGPPILISA-N
Mol2 Path
/TCM_database/2007_3d_all/22638.mol2
Reference
658, 660
Num Hdonors
1
Drug Likeness
0.765
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC=C([C@@]2(C=O)O)C=O)(C)C
Canonical Smiles
CC1(CCCC2(C1CC=C(C2(C=O)O)C=O)C)C
Herb Alias Names
62994-47-2(1S,4aS,8aS)-1-hydroxy-5,5,8a-trimethyl-4a,6,7,8-tetrahydro-4H-naphthalene-1,2-dicarbaldehydeUNII-4A48Y1F67H4A48Y1F67HWARBURGANAL [MI](-)-WARBURGANALWARBURGANAL, (-)-CHEBI:10032DTXSID20212204
Molecular Weight
250.160
Molecular Weight
250.33 g/mol
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.765