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
- 56
- Core Entity Id
- 583
- Source Entity Count
- 1
- Preferred Name
- 21beta,22alpha-o-diangeloyl-barringtogenol c
- Name En
- Pubchem Id
- 21636448
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)OC(=O)C(=CC)C
- Molecular Formula
- C40H62O7
- Molecular Weight
- 654.9290
- Inchikey
- UWVCGANXBDMPOF-MUGRVRNSSA-N
- Inchi
- InChI=1S/C40H62O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12-14,26-32,41-43H,15-22H2,1-11H3/b23-12-,24-13-/t26-,27-,28+,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C
- Cas Id
- Ob Score
- Mol Logp
- 7.0879
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
21beta,22alpha-o-diangeloyl-barringtogenol c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21beta,22alpha-o-diangeloyl-barringtogenol c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
21,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50317506
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50317506
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1094676
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1094676
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-eneBDBM50317506CHEMBL1094676
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003551
Tcmid
42893
Pub Chem
21636448
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H62O7/c1-12-23(3)33(44)46-31-32(47-34(45)24(4)13-2)40(22-41)26(20-35(31,5)6)25-14-15-28-37(9)18-17-29(42)36(7,8)27(37)16-19-38(28,10)39(25,11)21-30(40)43/h12-14,26-32,41-43H,15-22H2,1-11H3/b23-12-,24-13-/t26-,27-,28+,29-,30+,31-,32-,37-,38+,39+,40-/m0/s1
Mol Wt
654.9290000000002
Mol Log P
7.087900000000011
In Ch Ikey
UWVCGANXBDMPOF-MUGRVRNSSA-N
Num Hdonors
3
Drug Likeness
0.165
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)OC(=O)C(=CC)C
Herb Alias Names
CHEMBL1094676BDBM5031750621,22-O-Diangeloyl-3beta,16alpha,28-trihydroxyolean-12-ene
Molecular Formula
C40H62O7
Num Rotatable Bonds
5