Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16483
- Core Entity Id
- 21491
- Source Entity Count
- 1
- Preferred Name
- Dehydroleucodin
- Name En
- Pubchem Id
- 73440
- Smiles Canonical
- CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2900
- Inchikey
- SKNVIAFTENCNGB-BPNCWPANSA-N
- Inchi
- InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13-,14-/m0/s1
- Isomeric Smiles
- CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3397
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydroleucodin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydroleucodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydroleucodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydroleucodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
36150-07-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
36150-07-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-6,9-dimethyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-6,9-dimethyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL441260
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL441260
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroleucodine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroleucodine
Role
alias
Source
HERB_v2
Preferred
No
Name
GLXC-10247
Role
alias
Source
itcmdb_public
Preferred
No
Name
GLXC-10247
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 180034
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 180034
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4998391
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4998391
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione36150-07-9Azuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-6,9-dimethyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-CHEMBL441260DehydroleucodineGLXC-10247NSC 180034SCHEMBL4998391
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023052
Npass
NPC302426
Tcmid
4940
Pub Chem
73440
Tcmbank
TCMBANKIN037549
Etcm Ingredient
Dehydroleucodin
Itcmdb Generated
ITX-INGREDIENT-E7922A0BBAD8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H16O3/c1-7-4-5-10-9(3)15(17)18-14(10)13-8(2)6-11(16)12(7)13/h6,10,13-14H,3-5H2,1-2H3/t10-,13-,14-/m0/s1
Mol Wt
244.29
Smiles
CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C
Mol Log P
2.339700000000001
In Ch Ikey
SKNVIAFTENCNGB-BPNCWPANSA-N
Mol2 Path
/TCM_database/2007_3d_all/04941.mol2
Reference
900, 4618, 5399
Num Hdonors
0
Drug Likeness
0.485
Num Hacceptors
3
Isomeric Smiles
CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)C
Canonical Smiles
CC1=C2C(C3C(CC1)C(=C)C(=O)O3)C(=CC2=O)C
Herb Alias Names
Dehydroleucodine36150-07-9NSC 180034CHEMBL441260(3aS,9aS,9bS)-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dioneAzuleno(4,5-b)furan-2,7-dione, 3,3a,4,5,9a,9b-hexahydro-6,9-dimethyl-3-methylene-, (3aS-(3aalpha,9aalpha,9bbeta))-NSC-180034SCHEMBL4998391GLXC-10247
Molecular Weight
244.110
Molecular Weight
244.28 g/mol
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Molecular Formula
C15H16O3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.839
Quantitative Estimate Of Drug Likeness（Qed）
0.486