Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28921
- Core Entity Id
- 35331
- Source Entity Count
- 1
- Preferred Name
- Paeonidanin
- Name En
- Pubchem Id
- 46882922
- Smiles Canonical
- CC12CC(=O)C3CC1(C3(C(O2)OC)COC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O
- Molecular Formula
- C25H32O10
- Molecular Weight
- 492.5210
- Inchikey
- SDCMIWDDPOQVAS-BWDMLNMCSA-N
- Inchi
- InChI=1S/C25H32O10/c1-23-9-15(27)14-8-25(23,35-22-20(30)19(29)18(28)16(11-26)34-22)24(14,17(10-23)32-2)12-33-21(31)13-6-4-3-5-7-13/h3-7,14,16-20,22,26,28-30H,8-12H2,1-2H3/t14-,16+,17?,18+,19-,20+,22-,23+,24+,25+/m0/s1
- Isomeric Smiles
- C[C@@]12CC([C@@]3([C@]1(C[C@H]3C(=O)C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC(=O)C5=CC=CC=C5)OC
- Cas Id
- Ob Score
- 24.6430
- Mol Logp
- -0.1972
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paeonidanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paeonidanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paeonidanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paeonidanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
paeonidanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
paeonidanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
209969-75-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
209969-75-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1079203
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1079203
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
209969-75-5CHEMBL1079203
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038601
Npass
NPC10542
Tcmid
32422
Tcmsp
MOL007383
Sym Map
SMIT08831
Pub Chem
46882922
Tcmbank
TCMBANKIN004143
Etcm Ingredient
paeonidanin
Itcmdb Generated
ITX-INGREDIENT-34708ABCD63B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H32O10/c1-23-9-15(27)14-8-25(23,35-22-20(30)19(29)18(28)16(11-26)34-22)24(14,17(10-23)32-2)12-33-21(31)13-6-4-3-5-7-13/h3-7,14,16-20,22,26,28-30H,8-12H2,1-2H3/t14-,16+,17?,18+,19-,20+,22-,23+,24+,25+/m0/s1
Mol Wt
492.5210000000002
Smiles
CC12CC(=O)C3CC1(C3(C(O2)OC)COC(=O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)COC(=O)C6=CC=CC=C6)O)O)O
Mol Log P
-0.1971999999999996
Version
v1,v2
In Ch Ikey
SDCMIWDDPOQVAS-BWDMLNMCSA-N
Ob Score
24.64324.64336424.64336446
Suppress
0
Num Hdonors
4
Drug Likeness
0.377
Num Hacceptors
10
Isomeric Smiles
C[C@@]12CC([C@@]3([C@]1(C[C@H]3C(=O)C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)COC(=O)C5=CC=CC=C5)OC
Molecule Weight
492.57
Canonical Smiles
CC12CC(C3(C1(CC3C(=O)C2)OC4C(C(C(C(O4)CO)O)O)O)COC(=O)C5=CC=CC=C5)OC
Herb Alias Names
CHEMBL1079203209969-75-5
Molecular Weight
492.200
Molecular Weight
492.57
Molecular Formula
C25H32O10
Molecular Formula
C25H32O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.377