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
- 1401
- Core Entity Id
- 4749
- Source Entity Count
- 1
- Preferred Name
- 28-hydroxy-3-oxo-lup-20-(29)-en-30-al
- Name En
- Pubchem Id
- 641809
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)CO)C)C)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- VVGUCLDOXVGZMK-CNRMHUMKSA-N
- Inchi
- InChI=1S/C30H46O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h17,20-23,25,32H,1,7-16,18H2,2-6H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C(=C)C=O)CO
- Cas Id
- Ob Score
- Mol Logp
- 6.3844
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
28-Hydroxy-3-oxo-lup-20-(29)-en-30-al
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
28-Hydroxy-3-oxo-lup-20-(29)-en-30-al
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28-hydroxy-3-oxo-lup-20-(29)-en-30-al
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
28-hydroxy-3-oxo-lup-20-(29)-en-30-al
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
具蜜金合欢
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JU MI JIN HE HUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Honeyed Acacia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
28-hydroxy-3-oxo-lup-20-(29)-en-30-al
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL477826
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL477826
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13910818
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13910818
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
具蜜金合欢JU MI JIN HE HUANHoneyed AcaciaCHEMBL477826SCHEMBL13910818
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005061
Npass
NPC175410
Tcmid
10572
Tcm Id
19392
Pub Chem
641809
Tcmbank
TCMBANKIN050291
Etcm Ingredient
28-Hydroxy-3-oxo-lup-20-(29)-en-30-al
Itcmdb Generated
ITX-INGREDIENT-B590502D7901
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O3/c1-19(17-31)20-9-14-30(18-32)16-15-28(5)21(25(20)30)7-8-23-27(4)12-11-24(33)26(2,3)22(27)10-13-29(23,28)6/h17,20-23,25,32H,1,7-16,18H2,2-6H3/t20-,21+,22-,23+,25+,27-,28+,29+,30+/m0/s1
Mol Wt
454.6950000000003
Mol Log P
6.384400000000007
In Ch Ikey
VVGUCLDOXVGZMK-CNRMHUMKSA-N
Tcm Name
具蜜金合欢
Tcm Name2
JU MI JIN HE HUAN
Mol2 Path
/TCM_database/2007_3d_all/10573.mol2
Reference
3806
Num Hdonors
1
Tcm Name En
Honeyed Acacia
Drug Likeness
0.397
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CC[C@]3(CC[C@H]([C@@H]3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C(=C)C=O)CO
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC5(C4C(CC5)C(=C)C=O)CO)C)C)C
Herb Alias Names
CHEMBL477826SCHEMBL13910818
Molecular Weight
454.340
Molecular Weight
0
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.854
Quantitative Estimate Of Drug Likeness（Qed）
0.397