ITCMDBv1
IngredientID 30065

Piperdial

C15H22O3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30065
Core Entity Id
36602
Source Entity Count
1
Preferred Name
Piperdial
Name En
Pubchem Id
163695
Smiles Canonical
CC1C=C(C(C(C2C1CC(C2)(C)C)O)C=O)C=O
Molecular Formula
C15H22O3
Molecular Weight
250.3380
Inchikey
XXMVNOYKYOCDTD-OMRNGCIESA-N
Inchi
InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1
Isomeric Smiles
C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O
Cas Id
Ob Score
Mol Logp
1.9898
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
2
Drug Likeness
0.7620
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Piperdial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Piperdial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperdial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
凯莱红菇
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Russula queletii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(3aR,4S,5S,8R,8aR)-4-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,4S,5S,8R,8aR)-4-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
100288-36-6
Role
alias
Source
HERB_v2
Preferred
No
Name
100288-36-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Azulenedicarboxaldehyde, 1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, (3aR,4S,5S,8R,8aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Azulenedicarboxaldehyde, 1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, (3aR,4S,5S,8R,8aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C09711
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09711
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1708
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 1708
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8236
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8236
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40143107
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40143107
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108012
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108012
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

凯莱红菇Russula queletii(3aR,4S,5S,8R,8aR)-4-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehyde100288-36-64-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehyde5,6-Azulenedicarboxaldehyde, 1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, (3aR,4S,5S,8R,8aR)-C09711CCRIS 1708CHEBI:8236DTXSID40143107Q27108012

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040060
Npass
NPC105424
Tcmid
17432
Pub Chem
163695
Tcmbank
TCMBANKIN041819

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C15H22O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7-9,11-14,18H,5-6H2,1-3H3/t9-,11+,12+,13-,14-/m0/s1
Mol Wt
250.338
Mol Log P
1.9898
In Ch Ikey
XXMVNOYKYOCDTD-OMRNGCIESA-N
Tcm Name
凯莱红菇
Tcm Name2
Russula queletii
Mol2 Path
/TCM_database/2007_3d_all/17446.mol2
Reference
3239
Num Hdonors
1
Drug Likeness
0.762
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O
Canonical Smiles
CC1C=C(C(C(C2C1CC(C2)(C)C)O)C=O)C=O
Herb Alias Names
100288-36-6CCRIS 1708(3aR,4S,5S,8R,8aR)-4-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehydeC09711CHEBI:8236DTXSID40143107Q271080124-hydroxy-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-5,6-dicarbaldehyde5,6-Azulenedicarboxaldehyde, 1,2,3,3a,4,5,8,8a-octahydro-4-hydroxy-2,2,8-trimethyl-, (3aR,4S,5S,8R,8aR)-
Molecular Weight
250.33 g/mol
Molecular Formula
C15H22O3
Num Rotatable Bonds
2