Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Target: 2Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9272
- Core Entity Id
- 13473
- Source Entity Count
- 1
- Preferred Name
- Abrisapogenol b
- Name En
- Pubchem Id
- 14335972
- Smiles Canonical
- CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)(C)CO)O
- Molecular Formula
- C30H50O4
- Molecular Weight
- 474.7260
- Inchikey
- VEDTYRJAYMXHSG-YGRZPYPDSA-N
- Inchi
- InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O
- Cas Id
- Ob Score
- 14.7430
- Mol Logp
- 5.0845
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abrisapogenol B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abrisapogenol B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Abrisapogenol B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Abrisapogenol b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abrisapogenol b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL1047280
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1047280
Role
alias
Source
itcmdb_public
Preferred
No
Name
abrisapogenol b
Role
alias
Source
TCMBank
Preferred
No
Name
Abrisapogenol E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abrisapogenol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
abrisapogenol e
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL1047280Abrisapogenol E
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014242HBIN014245
Npass
NPC166328
Tcmid
1518
Tcmsp
MOL013316MOL003668
Sym Map
SMIT13982SMIT14095SMIT05705SMIT14098
Pub Chem
1433597214335968
Tcmbank
TCMBANKIN004645TCMBANKIN001558
Etcm Ingredient
Abrisapogenol BAbrisapogenol E
Itcmdb Generated
ITX-INGREDIENT-5EF3E7329DC3ITX-INGREDIENT-FAB06BB4807B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O4/c1-25(17-31)15-20-19-7-8-22-27(3)11-10-23(33)28(4,18-32)21(27)9-12-30(22,6)29(19,5)14-13-26(20,2)24(34)16-25/h7,20-24,31-34H,8-18H2,1-6H3/t20-,21+,22+,23-,24+,25-,26+,27-,28+,29+,30+/m0/s1
Mol Wt
474.7260000000003
Smiles
CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)(C)CO)O
Mol Log P
5.084500000000006
Version
v1,v2
In Ch Ikey
VEDTYRJAYMXHSG-YGRZPYPDSA-N
Ob Score
14.74314.7431414.74314035
Suppress
1
Num Hdonors
4
Drug Likeness
0.421
Num Hacceptors
4
Isomeric Smiles
C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@H]5O)(C)CO)C)C)C)(C)CO)O
Molecule Weight
474.8
Canonical Smiles
CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5O)(C)CO)C)C)C)(C)CO)O
Herb Alias Names
SCHEMBL1047280
Molecular Weight
474.370
Molecular Weight
474.7 g/mol
Molecule Formula
C30H50O4
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Num Rotatable Bonds
2
Link Ingredient Id
13982.0
Fda Maximum Daily Dose (Fdamdd)
0.759
Quantitative Estimate Of Drug Likeness（Qed）
0.421