Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 175
- Core Entity Id
- 1729
- Source Entity Count
- 1
- Preferred Name
- 22alpha-o-angeloy-barrigenola1
- Name En
- Pubchem Id
- 46888299
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C)CO)O
- Molecular Formula
- C35H56O7
- Molecular Weight
- 588.8260
- Inchikey
- ZVFCKHLBNXUAAD-AVTDRASNSA-N
- Inchi
- InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)35(19-37)22(16-30(28,3)4)21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(35)39/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-/t22-,23+,24+,25-,26+,27-,28-,31-,32+,33+,34+,35-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5432
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22alpha-o-angeloy-barrigenola1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22alpha-o-angeloy-barrigenola1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21-O-Angeloy-3beta,16alpha,22alpha,24,28-pentahydroxyolean-12-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
21-O-Angeloy-3beta,16alpha,22alpha,24,28-pentahydroxyolean-12-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50317517
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50317517
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1095017
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1095017
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21-O-Angeloy-3beta,16alpha,22alpha,24,28-pentahydroxyolean-12-eneBDBM50317517CHEMBL1095017
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003681
Npass
NPC258547
Tcmid
39825
Pub Chem
46888299
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H56O7/c1-9-20(2)29(41)42-28-27(40)35(19-37)22(16-30(28,3)4)21-10-11-24-31(5)14-13-25(38)32(6,18-36)23(31)12-15-33(24,7)34(21,8)17-26(35)39/h9-10,22-28,36-40H,11-19H2,1-8H3/b20-9-/t22-,23+,24+,25-,26+,27-,28-,31-,32+,33+,34+,35-/m0/s1
Mol Wt
588.8260000000005
Mol Log P
4.543200000000008
In Ch Ikey
ZVFCKHLBNXUAAD-AVTDRASNSA-N
Num Hdonors
5
Drug Likeness
0.185
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O
Canonical Smiles
CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)O)C)CO)O
Herb Alias Names
CHEMBL1095017BDBM5031751721-O-Angeloy-3beta,16alpha,22alpha,24,28-pentahydroxyolean-12-ene
Molecular Formula
C35H56O7
Num Rotatable Bonds
4