Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28445
- Core Entity Id
- 34802
- Source Entity Count
- 1
- Preferred Name
- Oleanolic aldehyde
- Name En
- Pubchem Id
- 10321055
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C=O)C
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- STHRNDDZYFUIDO-OSQDELBUSA-N
- Inchi
- InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.3479
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Oleanolic aldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oleanolic aldehyde
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Oleanolic aldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
oleanolic aldehyde
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3beta)-3-hydroxyolean-12-en-28-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-3-hydroxyolean-12-en-28-al
Role
alias
Source
HERB_v2
Preferred
No
Name
17020-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
17020-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-Hydroxyolean-12-en-28-aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-Hydroxyolean-12-en-28-aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3beta-hydroxyolean-12-en-28-al
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta-hydroxyolean-12-en-28-al
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:82827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:82827
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEANOLALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLEANOLALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-12-en-28-al, 3beta-hydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-12-en-28-al, 3beta-hydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
TBB2EB7K63
Role
alias
Source
HERB_v2
Preferred
No
Name
TBB2EB7K63
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TBB2EB7K63
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-TBB2EB7K63
Role
alias
Source
HERB_v2
Preferred
No
Name
oleanolicaldehyde
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3beta)-3-hydroxyolean-12-en-28-al17020-22-33beta-Hydroxyolean-12-en-28-aldehyde3beta-hydroxyolean-12-en-28-alCHEBI:82827OLEANOLALDEHYDEOlean-12-en-28-al, 3beta-hydroxy-TBB2EB7K63UNII-TBB2EB7K63oleanolicaldehyde
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038020
Npass
NPC235341
Tcmid
1605431754
Pub Chem
10321055
Tcmbank
TCMBANKIN019248
Etcm Ingredient
Oleanolic aldehyde
Itcmdb Generated
ITX-INGREDIENT-9E65EED3DECF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-25(2)14-16-30(19-31)17-15-28(6)20(21(30)18-25)8-9-23-27(5)12-11-24(32)26(3,4)22(27)10-13-29(23,28)7/h8,19,21-24,32H,9-18H2,1-7H3/t21-,22-,23+,24-,27-,28+,29+,30+/m0/s1
Mol Wt
440.7120000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C=O)C
Mol Log P
7.34790000000001
In Ch Ikey
STHRNDDZYFUIDO-OSQDELBUSA-N
Num Hdonors
1
Drug Likeness
0.342
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C=O)C)C)(C)C)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C=O)C
Herb Alias Names
17020-22-3OLEANOLALDEHYDE3beta-hydroxyolean-12-en-28-alTBB2EB7K63CHEBI:82827UNII-TBB2EB7K63Olean-12-en-28-al, 3beta-hydroxy-3beta-Hydroxyolean-12-en-28-aldehyde(3beta)-3-hydroxyolean-12-en-28-al
Molecular Weight
440.370
Molecular Weight
440.7 g/mol
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.675
Quantitative Estimate Of Drug Likeness（Qed）
0.342