ITCMDBv1
IngredientID 30247

Plumieride

C21H26O12

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30247
Core Entity Id
36805
Source Entity Count
1
Preferred Name
Plumieride
Name En
Pubchem Id
72319
Smiles Canonical
CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O
Molecular Formula
C21H26O12
Molecular Weight
470.4270
Inchikey
AOPMSFXOYJXDNJ-IRFSQMTFSA-N
Inchi
InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1
Isomeric Smiles
C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O
Cas Id
Ob Score
Mol Logp
-2.3789
Num H Donors
5
Num H Acceptors
12
Num Rotatable Bonds
5
Drug Likeness
0.2130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Plumieride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plumieride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
plumieride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
511-89-7
Role
alias
Source
HERB_v2
Preferred
No
Name
511-89-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
71A048XW8V
Role
alias
Source
HERB_v2
Preferred
No
Name
71A048XW8V
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8275
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8275
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40199109
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40199109
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 609065
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 609065
Role
alias
Source
itcmdb_public
Preferred
No
Name
PLUMIERIDE [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
PLUMIERIDE [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-71A048XW8V
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-71A048XW8V
Role
alias
Source
HERB_v2
Preferred
No
Name
agoniadin
Role
alias
Source
HERB_v2
Preferred
No
Name
agoniadin
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
红鸡蛋花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG JI DAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Frangipani
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

511-89-771A048XW8VCHEBI:8275DTXSID40199109NSC 609065PLUMIERIDE [MI]UNII-71A048XW8Vagoniadinmethyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate红鸡蛋花HONG JI DAN HUAFrangipani

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040272
Npass
NPC254538
Tcmid
17557
Tcm Id
155623698
Pub Chem
72319
Tcmbank
TCMBANKIN013151TCMBANKIN054073
Itcmdb Generated
ITX-INGREDIENT-90FA71ED296C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H26O12/c1-8(23)10-5-21(33-18(10)28)4-3-9-11(17(27)29-2)7-30-19(13(9)21)32-20-16(26)15(25)14(24)12(6-22)31-20/h3-5,7-9,12-16,19-20,22-26H,6H2,1-2H3/t8-,9+,12+,13+,14+,15-,16+,19-,20-,21+/m0/s1
Mol Wt
470.4270000000001
Smiles
CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O
Mol Log P
-2.378899999999998
In Ch Ikey
AOPMSFXOYJXDNJ-IRFSQMTFSA-N
Tcm Name
红鸡蛋花
Tcm Name2
HONG JI DAN HUA
Mol2 Path
/TCM_database/2003_3d_all/6949.mol2
Reference
661
Num Hdonors
5
Tcm Name En
Frangipani
Drug Likeness
0.213
Num Hacceptors
12
Isomeric Smiles
C[C@@H](C1=C[C@@]2(C=C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC1=O)O
Canonical Smiles
CC(C1=CC2(C=CC3C2C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)OC1=O)O
Herb Alias Names
agoniadin511-89-7UNII-71A048XW8VCHEBI:827571A048XW8VPLUMIERIDE [MI]methyl (1S,4aS,7R,7aS)-4'-[(1S)-1-hydroxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylateDTXSID40199109NSC 609065
Molecular Weight
470.4 g/mol
Molecular Formula
C21H26O12
Molecular Formula
C21H26O12
Num Rotatable Bonds
5