Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34533
- Core Entity Id
- 41578
- Source Entity Count
- 1
- Preferred Name
- Taraxasteryl palmitate
- Name En
- Pubchem Id
- 14055767
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C)C
- Molecular Formula
- C46H80O2
- Molecular Weight
- 665.1440
- Inchikey
- DXQGVZZURAURRK-BAZZTPDPSA-N
- Inchi
- InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36-,37+,38-,39+,41-,43-,44+,45-,46-/m1/s1
- Isomeric Smiles
- CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C)C
- Cas Id
- 29803-90-5
- Ob Score
- 33.8430
- Mol Logp
- 14.0570
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Taraxasteryl Palmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Taraxasteryl palmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taraxasteryl palmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taraxasteryl palmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
taraxasteryl palmitate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
佩兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PEI LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fortune Eupatorium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL8528934
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8528934
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
佩兰PEI LANFortune EupatoriumSCHEMBL8528934
Cross References
Trusted external identifiers retained for this final record.
Cas
29803-90-5
Herb
HBIN045537
Npass
NPC209137
Tcmid
20692
Tcmsp
MOL000605MOL011727
Sym Map
SMIT00332SMIT12596
Tcm Id
631
Pub Chem
14055767
Tcmbank
TCMBANKIN042572
Etcm Ingredient
taraxasteryl palmitate
Itcmdb Generated
ITX-INGREDIENT-8AADEF6C7594
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35-,36-,37+,38-,39+,41-,43-,44+,45-,46-/m1/s1
Mol Wt
665.1440000000001
Cas Id
29803-90-5
Mol Log P
14.05699999999997
Version
v1,v2
In Ch Ikey
DXQGVZZURAURRK-BAZZTPDPSA-N
Ob Score
33.84333.84308933.84308931
Suppress
0
Tcm Name
佩兰
Tcm Name2
PEI LAN
Mol2 Path
/TCM_database/2007_3d_all/20708.mol2
Reference
6, 660
Num Hdonors
0
Tcm Name En
Fortune Eupatorium
Drug Likeness
0.099
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](C(=C)CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C)C
Molecule Weight
665.26
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(C(=C)CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C)C
Herb Alias Names
SCHEMBL8528934
Molecular Weight
664.620
Molecular Weight
665.13
Molecule Formula
C46H80O2
Molecular Formula
C46H80O2
Molecular Formula
C46H80O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.771
Quantitative Estimate Of Drug Likeness（Qed）
0.099