Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28996
- Core Entity Id
- 35415
- Source Entity Count
- 1
- Preferred Name
- Palmitylpterosin a
- Name En
- Pubchem Id
- 148314
- Smiles Canonical
- C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])c1 c(C([H])([H])[H])c([H])c2c(C(=O)[C@@](C([H])([H])O[H])(C2([H])[H])C([H])([H])[H])c1C([H])([H])[H]
- Molecular Formula
- C31H50O4
- Molecular Weight
- 486.7370
- Inchikey
- IUVSSTAUCDMBMO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)35-20-19-27-24(2)21-26-22-31(4,23-32)30(34)29(26)25(27)3/h21,32H,5-20,22-23H2,1-4H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)(C)CO)C=C1C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.6078
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 18
- Drug Likeness
- 0.1710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palmitylpterosin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Palmitylpterosin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Palmitylpterosin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmitylpterosin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-[2-(Hydroxymethyl)-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[2-(Hydroxymethyl)-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
39815-58-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
39815-58-2
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40960376
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40960376
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 2-(2,3-dihydro-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 2-(2,3-dihydro-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmitoylpterosin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
palmitoylpterosin a
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
蕨JUE2-[2-(Hydroxymethyl)-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexadecanoate39815-58-2DTXSID40960376Hexadecanoic acid, 2-(2,3-dihydro-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-Palmitoylpterosin A
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038705HBIN038701
Npass
NPC168603
Tcmid
1655425379
Pub Chem
148314
Tcmbank
TCMBANKIN046494TCMBANKIN048597
Etcm Ingredient
Palmitylpterosin APalmitoylpterosin A
Itcmdb Generated
ITX-INGREDIENT-631C3C6EA2E8ITX-INGREDIENT-716328C66C16
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(33)35-20-19-27-24(2)21-26-22-31(4,23-32)30(34)29(26)25(27)3/h21,32H,5-20,22-23H2,1-4H3
Mol Wt
486.7370000000004
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])([H])c1
c(C([H])([H])[H])c([H])c2c(C(=O)[C@@](C([H])([H])O[H])(C2([H])[H])C([H])([H])[H])c1C([H])([H])[H]
Mol Log P
7.607840000000009
In Ch Ikey
IUVSSTAUCDMBMO-UHFFFAOYSA-N
Tcm Name
蕨
Tcm Name2
JUE
Mol2 Path
/TCM_database/2003_3d_all/6599.mol2
Reference
6
Num Hdonors
1
Drug Likeness
0.171
Num Hacceptors
4
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)(C)CO)C=C1C)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)(C)CO)C=C1C)C
Herb Alias Names
39815-58-2Hexadecanoic acid, 2-(2,3-dihydro-2-(hydroxymethyl)-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-DTXSID409603762-[2-(Hydroxymethyl)-2,4,6-trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl]ethyl hexadecanoate
Molecular Weight
486.370
Molecular Weight
486.7 g/mol
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Molecular Formula
C31H50O4
Num Rotatable Bonds
18
Fda Maximum Daily Dose (Fdamdd)
0.070
Quantitative Estimate Of Drug Likeness（Qed）
0.171