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
- 28993
- Core Entity Id
- 35412
- Source Entity Count
- 1
- Preferred Name
- Palmitoylpterosin b
- Name En
- Pubchem Id
- 148315
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- VJOBFJFQZHOJSZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)33-20-19-27-23(2)21-26-22-24(3)30(32)29(26)25(27)4/h21,24H,5-20,22H2,1-4H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.2453
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palmitoylpterosin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Palmitoylpterosin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Palmitoylpterosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palmitoylpterosin b
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
Name
(2R)-Palmitylpterosin B
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-Palmitylpterosin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
39815-60-6
Role
alias
Source
HERB_v2
Preferred
No
Name
39815-60-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00960377
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00960377
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 2-(2,3-dihydro-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid, 2-(2,3-dihydro-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitylpterosin B, (2R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmitylpterosin B, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蕨JUEEastern Bracken Fern(2R)-Palmitylpterosin B2-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl hexadecanoate39815-60-6DTXSID00960377Hexadecanoic acid, 2-(2,3-dihydro-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-Palmitylpterosin B, (2R)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038702
Npass
NPC78271
Tcmid
1655525378
Pub Chem
148315
Tcmbank
TCMBANKIN013200TCMBANKIN061077
Etcm Ingredient
Palmitoylpterosin B
Itcmdb Generated
ITX-INGREDIENT-C0AE2ED5F887ITX-INGREDIENT-C380EB815711
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-28(31)33-20-19-27-23(2)21-26-22-24(3)30(32)29(26)25(27)4/h21,24H,5-20,22H2,1-4H3
Mol Wt
456.7110000000003
Smiles
CCCCCCCCCCCCCCCC(=O)OCCC1=C(C=C2CC(C(=O)C2=C1C)C)C
Mol Log P
8.245340000000008
In Ch Ikey
VJOBFJFQZHOJSZ-UHFFFAOYSA-N
Tcm Name
蕨
Tcm Name2
JUE
Mol2 Path
/TCM_database/2007_3d_all/16566.mol2
Reference
6, 1521
Num Hdonors
0
Tcm Name En
Eastern Bracken Fern
Drug Likeness
0.175
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
Herb Alias Names
39815-60-6(2R)-Palmitylpterosin BPalmitylpterosin B, (2R)-Hexadecanoic acid, 2-(2,3-dihydro-2,4,6-trimethyl-3-oxo-1H-inden-5-yl)ethyl ester, (-)-DTXSID009603772-(2,4,6-Trimethyl-3-oxo-2,3-dihydro-1H-inden-5-yl)ethyl hexadecanoate
Molecular Weight
456.360
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.668
Quantitative Estimate Of Drug Likeness（Qed）
0.175