Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 826
- Core Entity Id
- 4112
- Source Entity Count
- 1
- Preferred Name
- 24-hydroxyglabrolide
- Name En
- Pubchem Id
- 131751691
- Smiles Canonical
- CC12CCC(C(C1CCC3(C2C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)(C)CO)O
- Molecular Formula
- C30H44O5
- Molecular Weight
- 484.6770
- Inchikey
- NZAZEJAWWUVNNZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H44O5/c1-25-14-18-17-13-19(32)23-27(3)9-8-21(33)28(4,16-31)20(27)7-10-30(23,6)29(17,5)12-11-26(18,2)22(15-25)35-24(25)34/h13,18,20-23,31,33H,7-12,14-16H2,1-6H3
- Isomeric Smiles
- CC12CCC(C(C1CCC3(C2C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)(C)CO)O
- Cas Id
- 98063-18-4
- Ob Score
- Mol Logp
- 4.8357
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
24-hydroxyglabrolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-hydroxyglabrolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
24-hydroxyglabrolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
24-hydroxyglabrolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3b,24-Dihydroxy-11-oxo-12-oleanen-30,22b-olide
Role
alias
Source
HERB_v2
Preferred
No
Name
3b,24-Dihydroxy-11-oxo-12-oleanen-30,22b-olide
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168492
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:168492
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione3b,24-Dihydroxy-11-oxo-12-oleanen-30,22b-olideCHEBI:168492
Cross References
Trusted external identifiers retained for this final record.
Cas
98063-18-4
Herb
HBIN004408
Tcm Id
8743
Pub Chem
131751691
Tcmbank
TCMBANKIN017408
Etcm Ingredient
24-hydroxyglabrolide
Itcmdb Generated
ITX-INGREDIENT-75622309A520
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O5/c1-25-14-18-17-13-19(32)23-27(3)9-8-21(33)28(4,16-31)20(27)7-10-30(23,6)29(17,5)12-11-26(18,2)22(15-25)35-24(25)34/h13,18,20-23,31,33H,7-12,14-16H2,1-6H3
Mol Wt
484.6770000000003
Cas Id
98063-18-4
Smiles
CC12CCC(C(C1CCC3(C2C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)(C)CO)O
Mol Log P
4.835700000000006
In Ch Ikey
NZAZEJAWWUVNNZ-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.521
Num Hacceptors
5
Isomeric Smiles
CC12CCC(C(C1CCC3(C2C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)(C)CO)O
Canonical Smiles
CC12CCC(C(C1CCC3(C2C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)(C)CO)O
Herb Alias Names
CHEBI:1684923b,24-Dihydroxy-11-oxo-12-oleanen-30,22b-olide11-hydroxy-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-dione
Molecular Weight
470.300
Molecular Weight
484.67
Molecular Formula
C29H42O5
Molecular Formula
C30H44O5
Molecular Formula
C30H44O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.896
Quantitative Estimate Of Drug Likeness（Qed）
0.433