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
- 30012
- Core Entity Id
- 36543
- Source Entity Count
- 1
- Preferred Name
- Pinnatifinoside a
- Name En
- Pubchem Id
- 44257853
- Smiles Canonical
- C1C2(C(C(C(O2)CO)O)O)C3=C(O1)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O
- Molecular Formula
- C21H18O9
- Molecular Weight
- 414.3660
- Inchikey
- FOVMHAAPEQFGFL-MEGFKASBSA-N
- Inchi
- InChI=1S/C21H18O9/c22-7-15-18(26)20(27)21(30-15)8-28-14-6-12(25)16-11(24)5-13(29-19(16)17(14)21)9-1-3-10(23)4-2-9/h1-6,15,18,20,22-23,25-27H,7-8H2/t15-,18-,20+,21-/m0/s1
- Isomeric Smiles
- C1[C@@]2([C@@H]([C@H]([C@@H](O2)CO)O)O)C3=C(O1)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.5718
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pinnatifinoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pinnatifinoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pinnatifinoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinnatifinoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
山里红
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN LI HONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Red Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro(8H-furo(2,3-h)chromene-9,2'-oxolane)-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro(8H-furo(2,3-h)chromene-9,2'-oxolane)-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-uro[2,3-h]chromene-9,2'-oxolane]-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-uro[2,3-h]chromene-9,2'-oxolane]-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
366472-57-3
Role
alias
Source
HERB_v2
Preferred
No
Name
366472-57-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176391
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176391
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110397
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12110397
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山里红SHAN LI HONGRed Fruit(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro(8H-furo(2,3-h)chromene-9,2'-oxolane)-4-one(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-uro[2,3-h]chromene-9,2'-oxolane]-4-one366472-57-3CHEBI:176391LMPK12110397
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039981
Npass
NPC309814
Tcmid
17380
Pub Chem
44257853
Tcmbank
TCMBANKIN048750
Etcm Ingredient
Pinnatifinoside A
Itcmdb Generated
ITX-INGREDIENT-1278280EAF05
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H18O9/c22-7-15-18(26)20(27)21(30-15)8-28-14-6-12(25)16-11(24)5-13(29-19(16)17(14)21)9-1-3-10(23)4-2-9/h1-6,15,18,20,22-23,25-27H,7-8H2/t15-,18-,20+,21-/m0/s1
Mol Wt
414.3660000000001
Mol Log P
0.5717999999999994
In Ch Ikey
FOVMHAAPEQFGFL-MEGFKASBSA-N
Tcm Name
山里红
Tcm Name2
SHAN LI HONG
Mol2 Path
/TCM_database/2007_3d_all/17394.mol2
Reference
5170
Num Hdonors
5
Tcm Name En
Red Fruit
Drug Likeness
0.406
Num Hacceptors
9
Isomeric Smiles
C1[C@@]2([C@@H]([C@H]([C@@H](O2)CO)O)O)C3=C(O1)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O
Canonical Smiles
C1C2(C(C(C(O2)CO)O)O)C3=C(O1)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O
Herb Alias Names
(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro(8H-furo(2,3-h)chromene-9,2'-oxolane)-4-one(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-furo[2,3-h]chromene-9,2'-oxolane]-4-oneCHEBI:176391LMPK12110397(3'R,4'R,5'S,9R)-3',4',5-trihydroxy-5'-(hydroxymethyl)-2-(4-hydroxyphenyl)spiro[8H-uro[2,3-h]chromene-9,2'-oxolane]-4-one366472-57-3
Molecular Weight
428.110
Molecular Weight
414.4 g/mol
Molecular Formula
C22H20O9
Molecular Formula
C21H18O9
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.018
Quantitative Estimate Of Drug Likeness（Qed）
0.336