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
- 30011
- Core Entity Id
- 36542
- Source Entity Count
- 1
- Preferred Name
- Pinnatifin i
- Name En
- Pubchem Id
- 5320606
- Smiles Canonical
- CC(=O)OC1C(OC2(C1O)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO
- Molecular Formula
- C23H20O10
- Molecular Weight
- 456.4030
- Inchikey
- FCLSEGXQVAFMNT-TWHAJKEOSA-N
- Inchi
- InChI=1S/C23H20O10/c1-10(25)30-21-18(9-24)33-23(22(21)29)8-13-17(32-23)7-15(28)19-14(27)6-16(31-20(13)19)11-2-4-12(26)5-3-11/h2-7,18,21-22,24,26,28-29H,8-9H2,1H3/t18-,21-,22+,23-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1[C@H](O[C@@]2([C@H]1O)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- 1.1861
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pinnatifin I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pinnatifin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pinnatifin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinnatifin i
Role
preferred
Source
HERB_v2
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
Aliases
Additional names normalized into the restored final schema.
山里红SHAN LI HONGRed Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039980
Npass
NPC92567
Tcmid
17379
Pub Chem
5320606
Tcmbank
TCMBANKIN047667
Etcm Ingredient
Pinnatifin I
Itcmdb Generated
ITX-INGREDIENT-A13A85942E90
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H20O10/c1-10(25)30-21-18(9-24)33-23(22(21)29)8-13-17(32-23)7-15(28)19-14(27)6-16(31-20(13)19)11-2-4-12(26)5-3-11/h2-7,18,21-22,24,26,28-29H,8-9H2,1H3/t18-,21-,22+,23-/m1/s1
Mol Wt
456.4030000000002
Mol Log P
1.186099999999999
In Ch Ikey
FCLSEGXQVAFMNT-TWHAJKEOSA-N
Tcm Name
山里红
Tcm Name2
SHAN LI HONG
Mol2 Path
/TCM_database/2007_3d_all/17393.mol2
Reference
2129
Num Hdonors
4
Tcm Name En
Red Fruit
Drug Likeness
0.422
Num Hacceptors
10
Isomeric Smiles
CC(=O)O[C@@H]1[C@H](O[C@@]2([C@H]1O)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO
Canonical Smiles
CC(=O)OC1C(OC2(C1O)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)CO
Molecular Weight
454.130
Molecular Formula
C24H22O9
Molecular Formula
C23H20O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.464