ITCMDBv1
IngredientID 13300

C08899

C27H44O4

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Herb: 8Ingredient: 1Target: 4Links: 12
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13300
Core Entity Id
17951
Source Entity Count
1
Preferred Name
C08899
Name En
Pubchem Id
441887
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
Molecular Formula
C27H44O4
Molecular Weight
432.6450
Inchikey
FWCXELAAYFYCSR-RYKNUXCGSA-N
Inchi
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
Cas Id
511-96-6
Ob Score
14.3360
Mol Logp
4.7646
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.5790
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Gitogenin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
C08899
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C08899
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C08899
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gitogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gitogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gitogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gitogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gitogenin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
大鱼鳔花;蒺藜根;胡卢巴;大玉簪花;龙舌兰;番麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YU BIAO HUA;JI LI GEN;FAN MA;HU LU BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shortclustered Plantainlily;Puncturevine Caltrap Root ;Common Fenugreek;American Agave
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(25R)-5alpha-Spirostan-2alpha,3beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(25R)-5alpha-Spirostan-2alpha,3beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
511-96-6
Role
alias
Source
HERB_v2
Preferred
No
Name
511-96-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
60ZMY8IH51
Role
alias
Source
itcmdb_public
Preferred
No
Name
60ZMY8IH51
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-62266
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-62266
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5363
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5363
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Digin
Role
alias
Source
HERB_v2
Preferred
No
Name
GITOGENIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
GITOGENIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gitogenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gitogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 147752
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 147752
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-60ZMY8IH51
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-60ZMY8IH51
Role
alias
Source
itcmdb_public
Preferred
No
Name
Neogitogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
neogitogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6811-13-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17003
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80854
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27151349
Role
alias
Source
HERB_v2
Preferred
No
Name
Yonogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
yonogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-15,16-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(25R)-5beta-spirostan-2beta,3alpha-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01080026
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirostane-2,3-diol; (2beta,3alpha,5beta,25r)-form
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Gitogenin大鱼鳔花;蒺藜根;胡卢巴;大玉簪花;龙舌兰;番麻DA YU BIAO HUA;JI LI GEN;FAN MA;HU LU BAShortclustered Plantainlily;Puncturevine Caltrap Root ;Common Fenugreek;American Agave(25R)-5alpha-Spirostan-2alpha,3beta-diol511-96-660ZMY8IH51AI3-62266CHEBI:5363DiginGITOGENIN [MI]NSC 147752UNII-60ZMY8IH51Neogitogenin(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol6811-13-8C17003CHEBI:80854Q27151349Yonogenin(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-15,16-diol(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol(25R)-5beta-spirostan-2beta,3alpha-diolLMST01080026Spirostane-2,3-diol; (2beta,3alpha,5beta,25r)-form

Cross References

Trusted external identifiers retained for this final record.

Cas
511-96-66811-13-82460-96-0
Herb
HBIN019203HBIN027811HBIN036631HBIN048650HBIN044627
Npass
NPC227260NPC47517NPC101785NPC268464
Tcmid
8456153894010922908
Tcmsp
MOL004487MOL008502MOL008576MOL004520
Sym Map
SMIT06405SMIT09784SMIT00207
Tcm Id
2370798
Pub Chem
4418871230440912304416
Tcmbank
TCMBANKIN050884TCMBANKIN060507TCMBANKIN011917TCMBANKIN002009
Etcm Ingredient
GitogeninNeogitogeninYonogenin
Itcmdb Generated
ITX-INGREDIENT-07AF51E36535ITX-INGREDIENT-3B1515E8087DITX-INGREDIENT-D838CC1DFEE0ITX-INGREDIENT-376E321461FFITX-INGREDIENT-C6C2C4177A1C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,22-,23+,24+,25+,26+,27-/m1/s1
Mol Wt
432.6450000000002
Cas Id
511-96-6
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]2([H])[C@@]([H])(O[C@]3(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O3)[C@@]2( [H])C([H])([H])[H])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@]6([H])C([H])([H])[C@@]1([H])O[H]
Mol Log P
4.764600000000005
Version
v1,v2
In Ch Ikey
FWCXELAAYFYCSR-RYKNUXCGSA-N
Ob Score
14.33614.3360662716.1298377916.129838;14.33606616.13
Suppress
0
Tcm Name
大鱼鳔花;蒺藜根;胡卢巴;大玉簪花;龙舌兰;番麻
Tcm Name2
DA YU BIAO HUA;JI LI GEN;FAN MA;HU LU BA
Mol2 Path
/TCM_database/2003_3d_all/3388.mol2
Reference
6, 10
Num Hdonors
2
Tcm Name En
Shortclustered Plantainlily;Puncturevine Caltrap Root ;Common Fenugreek;American Agave
Drug Likeness
0.579
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)C)C)OC1
Molecule Weight
432.71
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)O)O)C)C)C)OC1
Herb Alias Names
Gitogenin511-96-6(25R)-5alpha-Spirostan-2alpha,3beta-diolUNII-60ZMY8IH51Digin60ZMY8IH51GITOGENIN [MI]NSC 147752AI3-62266CHEBI:5363
Molecular Weight
432.320
Molecular Weight
432.64
Molecule Formula
C27H44O4
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Molecular Formula
C27H44O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.111
Quantitative Estimate Of Drug Likeness（Qed）
0.579