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
- 28994
- Core Entity Id
- 35413
- Source Entity Count
- 1
- Preferred Name
- Palmitoylpterosin c
- Name En
- Pubchem Id
- 5320387
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(C=C1C)C(C(C2=O)C)O)C
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- WBNVGDWCHCTXMW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)34-20-19-25-22(2)21-26-28(23(25)3)30(33)24(4)29(26)32/h21,24,29,32H,5-20H2,1-4H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(C=C1C)C(C(C2=O)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 7.7362
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.1860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palmitoylpterosin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Palmitoylpterosin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Palmitoylpterosin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palmitoylpterosin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eastern Bracken Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蕨JUEEastern Bracken Fern
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038703HBIN038707
Npass
NPC104336
Tcmid
1655625377
Pub Chem
5320387
Tcmbank
TCMBANKIN031421TCMBANKIN061076
Etcm Ingredient
Palmitoylpterosin C
Itcmdb Generated
ITX-INGREDIENT-94CE559798CBITX-INGREDIENT-D5CDD90FB6D4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(31)34-20-19-25-22(2)21-26-28(23(25)3)30(33)24(4)29(26)32/h21,24,29,32H,5-20H2,1-4H3
Mol Wt
472.7100000000003
Smiles
CCCCCCCCCCCCCCCC(=O)OCCC1=C(C=C2C(C(C(=O)C2=C1C)C)O)C
Mol Log P
7.736240000000009
In Ch Ikey
WBNVGDWCHCTXMW-UHFFFAOYSA-N
Tcm Name
蕨
Tcm Name2
JUE
Mol2 Path
/TCM_database/2007_3d_all/16567.mol2
Reference
6, 1521
Num Hdonors
1
Tcm Name En
Eastern Bracken Fern
Drug Likeness
0.186
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(C=C1C)C(C(C2=O)C)O)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(C=C1C)C(C(C2=O)C)O)C
Molecular Weight
472.360
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.666
Quantitative Estimate Of Drug Likeness（Qed）
0.186