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
- 10042
- Core Entity Id
- 14328
- Source Entity Count
- 1
- Preferred Name
- Aldovibsanin c
- Name En
- Pubchem Id
- 641598
- Smiles Canonical
- CC1=C(C2C(C1)C(=O)C(=CCC2(C)CC=CC(C)(C)O)CO)C=O
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- GCEMWHSWGVIYRO-AYDXDVSTSA-N
- Inchi
- InChI=1S/C20H28O4/c1-13-10-15-17(16(13)12-22)20(4,8-5-7-19(2,3)24)9-6-14(11-21)18(15)23/h5-7,12,15,17,21,24H,8-11H2,1-4H3/b7-5+/t15-,17+,20-/m0/s1
- Isomeric Smiles
- CC1=C([C@H]2[C@H](C1)C(=O)C(=CC[C@]2(C)C/C=C/C(C)(C)O)CO)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.7529
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Aldovibsanin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Aldovibsanin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
aldovibsanin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,8S,8aS)-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydroazulene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,8S,8aS)-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydroazulene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1-azulenecarboxaldehyde, 3,3a,4,7,8,8a-hexahydro-5-(hydroxymethyl)-8-((2E)-4-hydroxy-4-methyl-2-pentenyl)-2,8-dimethyl-4-oxo-, (3aS,8S,8aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-azulenecarboxaldehyde, 3,3a,4,7,8,8a-hexahydro-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-2,8-dimethyl-4-oxo-, (3aS,8S,8aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxymethyl-8-(4-hydroxy-4-methyl-pent-2-enyl)-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydro-azulene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxymethyl-8-(4-hydroxy-4-methyl-pent-2-enyl)-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydro-azulene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
663904-00-5
Role
alias
Source
HERB_v2
Preferred
No
Name
663904-00-5
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3aS,8S,8aS)-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydroazulene-1-carbaldehyde1-azulenecarboxaldehyde, 3,3a,4,7,8,8a-hexahydro-5-(hydroxymethyl)-8-((2E)-4-hydroxy-4-methyl-2-pentenyl)-2,8-dimethyl-4-oxo-, (3aS,8S,8aS)-1-azulenecarboxaldehyde, 3,3a,4,7,8,8a-hexahydro-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-2,8-dimethyl-4-oxo-, (3aS,8S,8aS)-5-Hydroxymethyl-8-(4-hydroxy-4-methyl-pent-2-enyl)-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydro-azulene-1-carbaldehyde663904-00-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015107
Npass
NPC190968
Tcmid
882
Pub Chem
641598
Tcmbank
TCMBANKIN039353
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O4/c1-13-10-15-17(16(13)12-22)20(4,8-5-7-19(2,3)24)9-6-14(11-21)18(15)23/h5-7,12,15,17,21,24H,8-11H2,1-4H3/b7-5+/t15-,17+,20-/m0/s1
Mol Wt
332.4400000000001
Smiles
CC1=C(C2C(C1)C(=O)C(=CCC2(C)CC=CC(C)(C)O)CO)C=O
Mol Log P
2.752900000000001
In Ch Ikey
GCEMWHSWGVIYRO-AYDXDVSTSA-N
Mol2 Path
/TCM_database/2007_3d_all/00882.mol2
Reference
3004
Num Hdonors
2
Drug Likeness
0.6
Num Hacceptors
4
Isomeric Smiles
CC1=C([C@H]2[C@H](C1)C(=O)C(=CC[C@]2(C)C/C=C/C(C)(C)O)CO)C=O
Canonical Smiles
CC1=C(C2C(C1)C(=O)C(=CCC2(C)CC=CC(C)(C)O)CO)C=O
Herb Alias Names
(3aS,8S,8aS)-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methylpent-2-en-1-yl]-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydroazulene-1-carbaldehyde1-azulenecarboxaldehyde, 3,3a,4,7,8,8a-hexahydro-5-(hydroxymethyl)-8-[(2E)-4-hydroxy-4-methyl-2-pentenyl]-2,8-dimethyl-4-oxo-, (3aS,8S,8aS)-5-Hydroxymethyl-8-(4-hydroxy-4-methyl-pent-2-enyl)-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydro-azulene-1-carbaldehyde(3aS,8S,8aS)-5-(hydroxymethyl)-8-((2E)-4-hydroxy-4-methylpent-2-en-1-yl)-2,8-dimethyl-4-oxo-3,3a,4,7,8,8a-hexahydroazulene-1-carbaldehyde1-azulenecarboxaldehyde, 3,3a,4,7,8,8a-hexahydro-5-(hydroxymethyl)-8-((2E)-4-hydroxy-4-methyl-2-pentenyl)-2,8-dimethyl-4-oxo-, (3aS,8S,8aS)-663904-00-5
Molecular Weight
332.4 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
5