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
- 1402
- Core Entity Id
- 4750
- Source Entity Count
- 1
- Preferred Name
- 28-hydroxy-lup-20-(29)-en-3-one
- Name En
- Pubchem Id
- 12137740
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)CO
- Molecular Formula
- C30H48O2
- Molecular Weight
- 440.7120
- Inchikey
- JYDNKGUBLIKNAM-RPLJJSTGSA-N
- Inchi
- InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25-,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO
- Cas Id
- Ob Score
- Mol Logp
- 7.2054
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
28-Hydroxy-lup-20-(29)-en-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
28-Hydroxy-lup-20-(29)-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28-hydroxy-lup-20-(29)-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
28-hydroxy-lup-20-(29)-en-3-one
Role
preferred
Source
HERB_v2
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-hydroxylup-20(29)-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
28-hydroxylup-20(29)-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
具蜜金合欢JU MI JIN HE HUANHoneyed Acacia28-hydroxylup-20(29)-en-3-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005063
Tcmid
10341
Pub Chem
12137740
Tcmbank
TCMBANKIN042615
Etcm Ingredient
28-Hydroxy-lup-20-(29)-en-3-one
Itcmdb Generated
ITX-INGREDIENT-FC1E7D2C720D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-23,25,31H,1,8-18H2,2-7H3/t20-,21+,22-,23+,25-,27-,28+,29+,30+/m0/s1
Mol Wt
440.7120000000003
Mol Log P
7.205400000000009
In Ch Ikey
JYDNKGUBLIKNAM-RPLJJSTGSA-N
Tcm Name
具蜜金合欢
Tcm Name2
JU MI JIN HE HUAN
Mol2 Path
/TCM_database/2007_3d_all/10342.mol2
Reference
3806
Num Hdonors
1
Tcm Name En
Honeyed Acacia
Drug Likeness
0.461
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)CO
Herb Alias Names
28-hydroxylup-20(29)-en-3-one
Molecular Weight
440.370
Molecular Weight
440.7 g/mol
Molecular Formula
C30H48O2
Molecular Formula
C30H48O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.770
Quantitative Estimate Of Drug Likeness（Qed）
0.461