Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30623
- Core Entity Id
- 37221
- Source Entity Count
- 1
- Preferred Name
- Primulagenin a
- Name En
- Pubchem Id
- 10004345
- Smiles Canonical
- CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C
- Molecular Formula
- C30H50O3
- Molecular Weight
- 458.7270
- Inchikey
- YHGVYECWZWIVJC-TVZJSHMMSA-N
- Inchi
- InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,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(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 6.1121
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Primulagenin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Primulagenin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Primulagenin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
primulagenin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta,16alpha,28-trihydroxy-12-oleanene
Role
alias
Source
HERB_v2
Preferred
No
Name
3beta,16alpha,28-trihydroxy-12-oleanene
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-95-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-95-2
Role
alias
Source
HERB_v2
Preferred
No
Name
55Z6ND22N6
Role
alias
Source
HERB_v2
Preferred
No
Name
55Z6ND22N6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:70978
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:70978
Role
alias
Source
itcmdb_public
Preferred
No
Name
GENIN A (PRIMULA)
Role
alias
Source
itcmdb_public
Preferred
No
Name
GENIN A (PRIMULA)
Role
alias
Source
HERB_v2
Preferred
No
Name
Genin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Genin A
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHIWALLIGENIN B1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHIWALLIGENIN B1
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-55Z6ND22N6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-55Z6ND22N6
Role
alias
Source
itcmdb_public
Preferred
No
Name
primulagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
primulagenin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3beta,16alpha,28-trihydroxy-12-oleanene465-95-255Z6ND22N6CHEBI:70978GENIN A (PRIMULA)Genin ASCHIWALLIGENIN B1UNII-55Z6ND22N6primulagenin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040729
Npass
NPC158662
Tcmid
17844
Pub Chem
10004345
Tcmbank
TCMBANKIN017245
Etcm Ingredient
Primulagenin A
Itcmdb Generated
ITX-INGREDIENT-04C283EDE9D9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O3/c1-25(2)14-15-30(18-31)20(16-25)19-8-9-22-27(5)12-11-23(32)26(3,4)21(27)10-13-28(22,6)29(19,7)17-24(30)33/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21-,22+,23-,24+,27-,28+,29+,30+/m0/s1
Mol Wt
458.7270000000003
Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C
Mol Log P
6.112100000000009
In Ch Ikey
YHGVYECWZWIVJC-TVZJSHMMSA-N
Num Hdonors
3
Drug Likeness
0.415
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)C)O
Canonical Smiles
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)CO)C
Herb Alias Names
primulageninGenin A465-95-2UNII-55Z6ND22N6CHEBI:7097855Z6ND22N6SCHIWALLIGENIN B1GENIN A (PRIMULA)3beta,16alpha,28-trihydroxy-12-oleanene
Molecular Weight
458.380
Molecular Weight
458.7 g/mol
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.746
Quantitative Estimate Of Drug Likeness（Qed）
0.415