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
- 30015
- Core Entity Id
- 36547
- Source Entity Count
- 1
- Preferred Name
- Pinnatifinoside d
- Name En
- Pubchem Id
- 102019455
- Smiles Canonical
- CC(=O)OCC1C(C(C2(O1)CC3=C4C(=C(C=C3O2)O)C(=O)C=C(O4)C5=CC=C(C=C5)O)O)O
- Molecular Formula
- C23H20O10
- Molecular Weight
- 456.4030
- Inchikey
- JPQIZNMBTLLOPM-URHOCTSQSA-N
- Inchi
- InChI=1S/C23H20O10/c1-10(24)30-9-18-20(28)22(29)23(33-18)8-13-17(32-23)7-15(27)19-14(26)6-16(31-21(13)19)11-2-4-12(25)5-3-11/h2-7,18,20,22,25,27-29H,8-9H2,1H3/t18-,20-,22-,23+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@H]1[C@H]([C@H]([C@@]2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O
- 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
Pinnatifinoside D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pinnatifinoside d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinnatifinoside d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pinnatifinoside d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039984
Tcmid
17383
Pub Chem
102019455
Tcmbank
TCMBANKIN049741
Etcm Ingredient
Pinnatifinoside D
Itcmdb Generated
ITX-INGREDIENT-5E21E35519E5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H20O10/c1-10(24)30-9-18-20(28)22(29)23(33-18)8-13-17(32-23)7-15(27)19-14(26)6-16(31-21(13)19)11-2-4-12(25)5-3-11/h2-7,18,20,22,25,27-29H,8-9H2,1H3/t18-,20-,22-,23+/m1/s1
Mol Wt
456.4030000000001
Smiles
CC(=O)OCC1C(C(C2(O1)CC3=C4C(=C(C=C3O2)O)C(=O)C=C(O4)C5=CC=C(C=C5)O)O)O
Mol Log P
1.1861
In Ch Ikey
JPQIZNMBTLLOPM-URHOCTSQSA-N
Mol2 Path
/TCM_database/2007_3d_all/17397.mol2
Reference
5170
Num Hdonors
4
Drug Likeness
0.422
Num Hacceptors
10
Isomeric Smiles
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@]2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O
Canonical Smiles
CC(=O)OCC1C(C(C2(O1)CC3=C(O2)C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O
Molecular Weight
456.110
Molecular Formula
C23H20O10
Molecular Formula
C23H20O10
Molecular Formula
C23H20O10
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.422