ITCMDBv1
IngredientID 36377

Vernoflexuoside

C21H28O8

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36377
Core Entity Id
43628
Source Entity Count
1
Preferred Name
Vernoflexuoside
Name En
Pubchem Id
442320
Smiles Canonical
C=C1CCC2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C
Molecular Formula
C21H28O8
Molecular Weight
408.4470
Inchikey
OIOLZODVFMMERF-GHSWTDDMSA-N
Inchi
InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
Isomeric Smiles
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C
Cas Id
Ob Score
Mol Logp
-0.1884
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.2880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Vernoflexuoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vernoflexuoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vernoflexuoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
56HA3QTL3C
Role
alias
Source
itcmdb_public
Preferred
No
Name
56HA3QTL3C
Role
alias
Source
HERB_v2
Preferred
No
Name
57576-33-7
Role
alias
Source
HERB_v2
Preferred
No
Name
57576-33-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(4,5-b)furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6abeta,8beta,9aalpha,9bbeta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azuleno(4,5-b)furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6abeta,8beta,9aalpha,9bbeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9962
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9962
Role
alias
Source
HERB_v2
Preferred
No
Name
Glucozaluzanin C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glucozaluzanin C
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 274538
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-274538
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-56HA3QTL3C
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-56HA3QTL3C
Role
alias
Source
HERB_v2
Preferred
No
Name
蜿蜒斑鸠菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WAN YAN BAN JIU JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Flexuous Bitterleaf*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one56HA3QTL3C57576-33-7Azuleno(4,5-b)furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6abeta,8beta,9aalpha,9bbeta))-CHEBI:9962Glucozaluzanin CNSC 274538NSC-274538UNII-56HA3QTL3C蜿蜒斑鸠菊WAN YAN BAN JIU JUFlexuous Bitterleaf*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN047842
Npass
NPC49833
Tcmid
22392
Pub Chem
442320
Tcmbank
TCMBANKIN012204TCMBANKIN054868
Itcmdb Generated
ITX-INGREDIENT-08717449AFA6

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19-,21+/m0/s1
Mol Wt
408.4470000000002
Smiles
C=C1CCC2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C
Mol Log P
-0.1883999999999999
In Ch Ikey
OIOLZODVFMMERF-GHSWTDDMSA-N
Tcm Name
蜿蜒斑鸠菊
Tcm Name2
WAN YAN BAN JIU JU
Mol2 Path
/TCM_database/2003_3d_all/8837.mol2
Reference
658, 1738
Num Hdonors
4
Tcm Name En
Flexuous Bitterleaf*
Drug Likeness
0.288
Num Hacceptors
8
Isomeric Smiles
C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C
Canonical Smiles
C=C1CCC2C(C3C1CC(C3=C)OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C2=C
Herb Alias Names
Glucozaluzanin C57576-33-7UNII-56HA3QTL3C56HA3QTL3C(3aS,6aR,8S,9aR,9bS)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-oneCHEBI:9962NSC 274538NSC-274538Azuleno(4,5-b)furan-2(3H)-one, 8-(beta-D-glucopyranosyloxy)decahydro-3,6,9-tris(methylene)-, (3aS-(3aalpha,6abeta,8beta,9aalpha,9bbeta))-
Molecular Weight
408.4 g/mol
Molecular Formula
C21H28O8
Molecular Formula
C21H28O8
Num Rotatable Bonds
3