ITCMDBv1
IngredientID 1135

Einecs 213-897-0

C29H44O4

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1135
Core Entity Id
4455
Source Entity Count
1
Preferred Name
Einecs 213-897-0
Name En
Pubchem Id
101952
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])[C@@]([ H])(C([H])([H])[H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])[H]
Molecular Formula
C29H44O4
Molecular Weight
456.6670
Inchikey
CZCROZIJKBXZDP-IKEOEMBBSA-N
Inchi
InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24+,25+,26+,27+,28+,29-/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=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1
Cas Id
Ob Score
11.4020
Mol Logp
6.2847
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.3440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(25r)-spirost-5-en-3beta-ol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(25r)-spirost-5-en-3beta-ol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diosgenin Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diosgenin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diosgenin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Diosgenin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Diosgenin acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
EINECS 213-897-0
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Einecs 213-897-0
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Einecs 213-897-0
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Einecs 213-897-0
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yamogenin Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Yamogenin acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Yamogenin acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Yamogenin acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Yamogenin acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
萆薢(粉萆薢)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
萆薢粉萆薢; 房积液菝葜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI XIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BI XIE;FANG JI YE BA QIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HypogIaucous CoIIett Yam;Gansu Greenbrier
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Hypoglaucous Collett Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(20R,25R)-Spirost-5-en-3beta-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(20R,25R)-Spirost-5-en-3beta-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
(20R,25R)-Spirost-5-en-3beta-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1061-54-7
Role
alias
Source
HERB_v2
Preferred
No
Name
1061-54-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q5X0O
Role
alias
Source
TCMBank
Preferred
No
Name
Diosgenin acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diosgenin acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 213-897-0
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 213-897-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 15490
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 15490
Role
alias
Source
HERB_v2
Preferred
No
Name
PEK7912LLC
Role
alias
Source
HERB_v2
Preferred
No
Name
PEK7912LLC
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirost-5-en-3-ol, acetate, (3.beta.,25R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spirost-5-en-3-ol, acetate, (3.beta.,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PEK7912LLC
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PEK7912LLC
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
diosgenin acetate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(25r)-spirost-5-en-3beta-ol acetateDiosgenin AcetateYamogenin Acetate萆薢(粉萆薢)萆薢粉萆薢; 房积液菝葜BI XIEBI XIE;FANG JI YE BA QIAHypogIaucous CoIIett Yam;Gansu GreenbrierHypoglaucous Collett Yam(20R,25R)-Spirost-5-en-3beta-yl acetate1061-54-7AC1Q5X0ONSC 15490PEK7912LLCSpirost-5-en-3-ol, acetate, (3.beta.,25R)-UNII-PEK7912LLC[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004754HBIN024177HBIN024954HBIN048585
Npass
NPC80334
Tcmid
228636440
Tcmsp
MOL000137MOL008499MOL013233MOL013236
Sym Map
SMIT02803SMIT09781SMIT13912SMIT13915SMIT15185
Pub Chem
10195211798067118856454225768
Tcmbank
TCMBANKIN010599TCMBANKIN026590TCMBANKIN052743TCMBANKIN052744TCMBANKIN060491
Etcm Ingredient
Diosgenin acetateYamogenin acetate
Itcmdb Generated
ITX-INGREDIENT-2D45DA4689B4ITX-INGREDIENT-4AD3D53F5B71ITX-INGREDIENT-605137C9C927ITX-INGREDIENT-65E5E4239935ITX-INGREDIENT-E4F2ADE74E10ITX-INGREDIENT-FAF42C7BBAD0

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18-,21-,22+,23-,24-,25-,26-,27-,28-,29+/m0/s1
Mol Wt
456.6670000000003
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]4(C([H])([H])C([H])([H])[C@@]([ H])(C([H])([H])[H])C([H])([H])O4)O5)[C@]5([H])C6([H])[H])[C@@]36[H])C([H])([H])[C@@]1([H])OC(=O)C([H])([H])[H]C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]2([H])[C@]([H])(O[C@@]3(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])[C@@]2([H])C([H])([H])[H])C4([H])[H])[C@@]4([H])[C@]([H])(C([H])([H ])C([H])=C(C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C5([H])[H])[C@]56C([H])([H])[H])[C@@]16[H]CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)C)OC1
Mol Log P
6.284700000000007
Version
v1,v2
In Ch Ikey
CZCROZIJKBXZDP-IKEOEMBBSA-NCZCROZIJKBXZDP-RJTQZQFYSA-N
Ob Score
11.4019727811.40211.58216.71916.7193735116.71937471.9647796671.9647871.96478; 11.401973; 16.71937471.965
Suppress
01
Tcm Name
萆薢(粉萆薢)萆薢粉萆薢; 房积液菝葜
Tcm Name2
BI XIEBI XIE;FANG JI YE BA QIA
Mol2 Path
/TCM_database/2003_3d_all/2557.mol2/TCM_database/2003_3d_all/9055.mol2
Reference
10, 660
Num Hdonors
0
Tcm Name En
HypogIaucous CoIIett Yam;Gansu GreenbrierHypoglaucous Collett Yam
Drug Likeness
0.344
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=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1C[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=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1
Molecule Weight
456.73
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC(=O)C)C)C)C)OC1
Herb Alias Names
Diosgenin acetate1061-54-7UNII-PEK7912LLCPEK7912LLCEINECS 213-897-0(20R,25R)-Spirost-5-en-3beta-yl acetateSpirost-5-en-3-ol, acetate, (3.beta.,25R)-NSC 15490NSC-15490[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
Molecular Weight
456.320
Molecular Weight
456.7 g/mol
Molecule Formula
C29H44O4
Molecular Formula
C29H44O4
Molecular Formula
C29H44O4
Molecular Formula
C29H44O4
Num Rotatable Bonds
1
Link Ingredient Id
2803.0
Fda Maximum Daily Dose (Fdamdd)
0.5450.932
Quantitative Estimate Of Drug Likeness（Qed）
0.344