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
- 7503
- Core Entity Id
- 11521
- Source Entity Count
- 1
- Preferred Name
- 6beta,7alpha-diacetoxyroyleanone
- Name En
- Pubchem Id
- 11750829
- Smiles Canonical
- CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3C(C2OC(=O)C)OC(=O)C)(C)C)C)O
- Molecular Formula
- C24H32O7
- Molecular Weight
- 432.5130
- Inchikey
- VUHHDLSZZDXVLR-HYVLGVRCSA-N
- Inchi
- InChI=1S/C24H32O7/c1-11(2)14-17(27)15-16(19(29)18(14)28)24(7)10-8-9-23(5,6)22(24)21(31-13(4)26)20(15)30-12(3)25/h11,20-22,27H,8-10H2,1-7H3/t20-,21+,22-,24+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2OC(=O)C)OC(=O)C)(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6125
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-beta,7-alpha-Diacetoxyroyleanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6beta,7alpha-diacetoxyroyleanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6beta,7alpha-diacetoxyroyleanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-6beta,7alpha-Diacetoxyroyleanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-6beta,7alpha-Diacetoxyroyleanone
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2425666
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2425666
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-beta,7-alpha-Diacetoxyroyleanone(-)-6beta,7alpha-DiacetoxyroyleanoneCHEMBL2425666
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012242
Tcmid
5316
Pub Chem
11750829
Etcm Ingredient
6-beta,7-alpha-Diacetoxyroyleanone
Itcmdb Generated
ITX-INGREDIENT-3F04D49F342A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O7/c1-11(2)14-17(27)15-16(19(29)18(14)28)24(7)10-8-9-23(5,6)22(24)21(31-13(4)26)20(15)30-12(3)25/h11,20-22,27H,8-10H2,1-7H3/t20-,21+,22-,24+/m0/s1
Mol Wt
432.5130000000002
Mol Log P
3.612500000000002
In Ch Ikey
VUHHDLSZZDXVLR-HYVLGVRCSA-N
Num Hdonors
1
Drug Likeness
0.412
Num Hacceptors
7
Isomeric Smiles
CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3[C@@H]([C@H]2OC(=O)C)OC(=O)C)(C)C)C)O
Canonical Smiles
CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3C(C2OC(=O)C)OC(=O)C)(C)C)C)O
Herb Alias Names
CHEMBL2425666(-)-6beta,7alpha-Diacetoxyroyleanone
Molecular Weight
432.210
Molecular Formula
C24H32O7
Molecular Formula
C24H32O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.078
Quantitative Estimate Of Drug Likeness（Qed）
0.356