ITCMDBv1
IngredientID 7496

Glutinone

C30H48O

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Herb: 9Ingredient: 1Target: 5Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7496
Core Entity Id
11514
Source Entity Count
1
Preferred Name
Glutinone
Name En
Pubchem Id
10071029
Smiles Canonical
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C2=C([H]) C3([H])[H])[C@]34[H])[C@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C1([H])[H]
Molecular Formula
C30H48O
Molecular Weight
424.7130
Inchikey
XUPCBKGIPJPDGW-VZTATICASA-N
Inchi
InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CCC(=O)C5(C)C)C
Cas Id
508-09-8
Ob Score
13.6439
Mol Logp
8.3771
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
0
Drug Likeness
0.3570
Polar Surface Area
17.0000
Molecular Volume
340.0000
Alogp
7.0000

Names

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

Name
(6As,6As,6Br,8Ar,12Ar,14Ar,14Bs)-4,4,6A,6B,8A,11,11,14A-Octamethyl-2,6,6A,7,8,9,10,12,12A,13,14,14B-Dodecahydro-1H-Picen-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glucose ,D-Glucose
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Glutinone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(6As,6As,6Br,8Ar,12Ar,14Ar,14Bs)-4,4,6A,6B,8A,11,11,14A-Octamethyl-2,6,6A,7,8,9,10,12,12A,13,14,14B-Dodecahydro-1H-Picen-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6as,6as,6br,8ar,12ar,14ar,14bs)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1h-picen-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(6as,6as,6br,8ar,12ar,14ar,14bs)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1h-picen-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucose ,D-Glucose
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glucose,d-glucose
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glucose,d-glucose
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glutinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glutinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Glutinone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Glutinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
glucose ,d-glucose
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
glucose ,d-glucose
Role
preferred
Source
TCMBank
Preferred
Yes
Name
glutinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
龙须草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG XU CAO II
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hard B Iuegrass
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS,6aS,6bR,8aR,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14a-octamethyl-2,6,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
508-09-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
508-09-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Alnusenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Alnusenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80831
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80831
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL517609
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517609
Role
alias
Source
itcmdb_public
Preferred
No
Name
D:B-Friedoolean-5-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
D:B-Friedoolean-5-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90198829
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90198829
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gluteon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gluteon
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutinon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutinon
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glutinone
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutinone (triterpene)
Role
alias
Source
HERB_v2
Preferred
No
Name
Glutinone (triterpene)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20658083
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20658083
Role
alias
Source
itcmdb_public
Preferred
No
Name
alnusenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
赤杨酮
Role
TCM_name
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6As,6As,6Br,8Ar,12Ar,14Ar,14Bs)-4,4,6A,6B,8A,11,11,14A-Octamethyl-2,6,6A,7,8,9,10,12,12A,13,14,14B-Dodecahydro-1H-Picen-3-OneGlucose ,D-GlucoseGlucose,d-glucose龙须草LONG XU CAO IIHard B Iuegrass508-09-8AlnusenoneCHEBI:80831CHEMBL517609D:B-Friedoolean-5-en-3-oneDTXSID90198829GluteonGlutinonGlutinone (triterpene)SCHEMBL20658083赤杨酮

Cross References

Trusted external identifiers retained for this final record.

Cas
508-09-8
Herb
HBIN012235HBIN028040HBIN028068HBIN015272
Npass
NPC296697
Tcmid
387588788
Tcmsp
MOL005751MOL007296
Sym Map
SMIT07463SMIT08762SMIT24266
Tcm Id
16723
Pub Chem
100710295249513
Tcmbank
TCMBANKIN010262TCMBANKIN012178TCMBANKIN015558TCMBANKIN055987TCMBANKIN059637
Etcm Ingredient
Glutinoneglucose ,d-glucose
Itcmdb Generated
ITX-INGREDIENT-0B52E90414ABITX-INGREDIENT-1343AFB33907ITX-INGREDIENT-1549FF801423ITX-INGREDIENT-6770D77C7B5BITX-INGREDIENT-FE6A05530253

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
7
In Ch I
InChI=1S/C30H48O/c1-25(2)13-14-27(5)15-17-29(7)22-11-9-20-21(10-12-24(31)26(20,3)4)28(22,6)16-18-30(29,8)23(27)19-25/h9,21-23H,10-19H2,1-8H3/t21-,22+,23-,27-,28+,29-,30+/m1/s1
Mol Wt
424.7130000000002
Cas Id
508-09-8
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C([H])([H])C(=O)C2(C([H])([H])[H])C([H])([H])[H])C2=C([H]) C3([H])[H])[C@]34[H])[C@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C1([H])[H]C1([H])([H])C([H])([H])[C@]2([H])C(=C([H])C([H])([H])[C@@]3([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@](C([H])([H])[H])([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C4([H ])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]35C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1=OCC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(=O)C5(C)C)C)C)C
37 Flag
37
C Count
30
Mol Log P
8.377100000000006
N Count
0
O Count
1
P Count
0
S Count
0
Version
v1,v2v2
In Ch Ikey
XUPCBKGIPJPDGW-VZTATICASA-N
Ob Score
13.64394613.6439462513.64416.7178336716.71783416.718
Suppress
0
Tcm Name
金荞麦龙须草
Tcm Name2
LONG XU CAO II
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金荞麦/structure/glutinone.mol2/TCM_database/2003_3d_all/3475.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Fagopyrum dibotrysHard B Iuegrass
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Num H Donors
0
Drug Likeness
0.357
Num Hacceptors
1
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Isomeric Smiles
C[C@@]12CC[C@@]3([C@H]4CC=C5[C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CCC(=O)C5(C)C)C
Molecule Weight
424.78
Num H Acceptors
1
Canonical Smiles
CC1(CCC2(CCC3(C4CC=C5C(C4(CCC3(C2C1)C)C)CCC(=O)C5(C)C)C)C)C
Herb Alias Names
Glutinone508-09-8AlnusenoneD:B-Friedoolean-5-en-3-oneCHEMBL517609CHEBI:80831GluteonGlutinonGlutinoneGlutinone (triterpene)SCHEMBL20658083DTXSID90198829
Molecular Weight
424.370
Molecular Volume
340
Molecular Weight
424.7425
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Num Rotatable Bonds
0
Num Rotatable Bonds
0
Molecular Polar Surface Area
17
Fda Maximum Daily Dose (Fdamdd)
0.8070.902
Quantitative Estimate Of Drug Likeness（Qed）
0.357