Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29117
- Core Entity Id
- 35551
- Source Entity Count
- 1
- Preferred Name
- Paravallarine
- Name En
- Pubchem Id
- 442980
- Smiles Canonical
- CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)C(=O)O1
- Molecular Formula
- C22H33NO2
- Molecular Weight
- 343.5110
- Inchikey
- RSFPISDAJMWREU-CDFICMNGSA-N
- Inchi
- InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 4.0788
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Paravallarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paravallarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Paravallarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paravallarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
paravallarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
510-31-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
510-31-6
Role
alias
Source
HERB_v2
Preferred
No
Name
510-31-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9DSE
Role
alias
Source
TCMBank
Preferred
No
Name
C10814
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10814
Role
alias
Source
HERB_v2
Preferred
No
Name
C10814
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67712
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67712
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:67712
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1801972
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1801972
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1801972
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90332029
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90332029
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90332029
Role
alias
Source
itcmdb_public
Preferred
No
Name
Paravallarine
Role
alias
Source
TCMBank
Preferred
No
Name
Q27104947
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27104947
Role
alias
Source
itcmdb_public
Preferred
No
Name
止泻木皮; 欧洲花楸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHI XIE MU PI; OU ZHOU HUA QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Droughtdysentery Holarrhena Bark; European Mountainash
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-one510-31-6AC1L9DSEC10814CHEBI:67712CHEMBL1801972DTXSID90332029Q27104947止泻木皮; 欧洲花楸ZHI XIE MU PI; OU ZHOU HUA QIUDroughtdysentery Holarrhena Bark; European Mountainash
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038849
Npass
NPC233256
Tcmid
16647
Sym Map
SMIT17110
Pub Chem
442980
Tcmbank
TCMBANKIN022367TCMBANKIN053218
Etcm Ingredient
Paravallarine
Itcmdb Generated
ITX-INGREDIENT-52FE6BA80730ITX-INGREDIENT-EA7A5059BC88
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H33NO2/c1-13-17-6-7-19-16-5-4-14-12-15(23-3)8-10-21(14,2)18(16)9-11-22(17,19)20(24)25-13/h4,13,15-19,23H,5-12H2,1-3H3/t13-,15-,16+,17+,18-,19-,21-,22-/m0/s1
Mol Wt
343.5110000000001
Smiles
CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)C(=O)O1
Mol Log P
4.078800000000004
Version
v1,v2
In Ch Ikey
RSFPISDAJMWREU-CDFICMNGSA-N
Suppress
0
Tcm Name
止泻木皮;
欧洲花楸
Tcm Name2
ZHI XIE MU PI;
OU ZHOU HUA QIU
Mol2 Path
/TCM_database/2003_3d_all/6633.mol2
Reference
658
Num Hdonors
1
Tcm Name En
Droughtdysentery Holarrhena Bark;
European Mountainash
Drug Likeness
0.576
Num Hacceptors
3
Isomeric Smiles
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1
Canonical Smiles
CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)NC)C)C(=O)O1
Herb Alias Names
510-31-6CHEBI:67712(1R,2S,5S,6S,9R,12S,13R,16S)-6,13-dimethyl-16-(methylamino)-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-8-oneC10814CHEMBL1801972DTXSID90332029Q27104947
Molecular Weight
343.250
Molecular Weight
343.5 g/mol
Molecular Formula
C22H33NO2
Molecular Formula
C22H33NO2
Molecular Formula
C22H33NO2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.576