ITCMDBv1
IngredientID 30626

Primulasaponin

C54H88O23

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30626
Core Entity Id
37224
Source Entity Count
1
Preferred Name
Primulasaponin
Name En
Pubchem Id
49787015
Smiles Canonical
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
Molecular Formula
C54H88O23
Molecular Weight
1105.2750
Inchikey
DQUUSJCGJNQFPG-CBMAJASRSA-N
Inchi
InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52-,53+,54-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)C(=O)O)O)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
-1.2308
Num H Donors
13
Num H Acceptors
22
Num Rotatable Bonds
11
Drug Likeness
0.1080
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Primulasaponin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Primulasaponin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Primulasaponin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
primulasaponin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2H-pyridine-3-carbonitrile
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2H-pyridine-3-carbonitrile
Role
alias
Source
itcmdb_public
Preferred
No
Name
65312-86-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
65312-86-9
Role
alias
Source
HERB_v2
Preferred
No
Name
C08970
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08970
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8414
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8414
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40678545
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40678545
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10414
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N10414
Role
alias
Source
HERB_v2
Preferred
No
Name
PRIMULIC ACID 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
PRIMULIC ACID 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Primulic acid I
Role
alias
Source
itcmdb_public
Preferred
No
Name
Primulic acid I
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2H-pyridine-3-carbonitrile(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2H-pyridine-3-carbonitrile65312-86-9C08970CHEBI:8414DTXSID40678545HY-N10414PRIMULIC ACID 1Primulic acid I

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040732
Npass
NPC53810
Tcmid
17845
Pub Chem
49787015
Tcmbank
TCMBANKIN012760
Etcm Ingredient
Primulasaponin
Itcmdb Generated
ITX-INGREDIENT-E49F326748FE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C54H88O23/c1-22-30(58)33(61)36(64)44(70-22)76-41-35(63)32(60)24(20-56)72-46(41)74-39-38(66)40(43(67)68)75-47(42(39)77-45-37(65)34(62)31(59)23(19-55)71-45)73-29-11-12-50(6)25(49(29,4)5)9-13-51(7)26(50)10-14-54-27-17-48(2,3)15-16-53(27,21-69-54)28(57)18-52(51,54)8/h22-42,44-47,55-66H,9-21H2,1-8H3,(H,67,68)/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,44-,45-,46-,47+,50-,51+,52-,53+,54-/m0/s1
Mol Wt
1105.275
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
Mol Log P
-1.230799999999984
In Ch Ikey
DQUUSJCGJNQFPG-CBMAJASRSA-N
Num Hdonors
13
Drug Likeness
0.108
Num Hacceptors
22
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)C(=O)O)O)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CCC89C7(CC(C1(C8CC(CC1)(C)C)CO9)O)C)C)C)C(=O)O)O)CO)O)O)O)O)O
Herb Alias Names
Primulic acid I65312-86-9PRIMULIC ACID 1(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2H-pyridine-3-carbonitrile(2S,3R)-2-hydroxy-4-methoxy-1-methyl-6-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2H-pyridine-3-carbonitrileC08970CHEBI:8414DTXSID40678545HY-N10414
Molecular Weight
1104.570
Molecular Weight
1105.3 g/mol
Molecular Formula
C54H88O23
Molecular Formula
C54H88O23
Molecular Formula
C54H88O23
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.048
Quantitative Estimate Of Drug Likeness（Qed）
0.108