ITCMDBv1
IngredientID 32656

Smilagenone

C27H42O3

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Herb: 8Ingredient: 1Target: 3Links: 11
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32656
Core Entity Id
39488
Source Entity Count
1
Preferred Name
Smilagenone
Name En
Pubchem Id
12304450
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]2(OC([H])([H])[C@](C([H])([H])[H])([H])C([H])([H])C2([H])[H])O3)[C@]3([H ])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])C1=O
Molecular Formula
C27H42O3
Molecular Weight
414.6300
Inchikey
CIBAPVLFORANSS-OBOJVYGLSA-N
Inchi
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18-,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(CCC(=O)C6)C)C)C)OC1
Cas Id
Ob Score
15.2940
Mol Logp
6.0020
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
0
Drug Likeness
0.4870
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sarsasapogenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sarsasapogenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarsasapogenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sarsasapogenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smilagenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Smilagenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smilagenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Smilagenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Smilagenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
叉蕊薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
叉蕊薯蓣;穿龙薯蓣;盾叶薯蓣;蜀葵叶薯蓣;福州薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA RUI SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHA RUI SHU YU;FU ZHOU SHU YU;CHUAN LONG SHU YU;DUN YE SHU YU;SHU KUI YE SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CoIIett Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Collett Yam;Nippon Yam;Peltate Yam;Hollyhock-like Yam;Peltate Yam;Foochow Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
512-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
512-07-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172656
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172656
Role
alias
Source
HERB_v2
Preferred
No
Name
CIBAPVLFORANSS-OBOJVYGLSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CIBAPVLFORANSS-OBOJVYGLSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401318294
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401318294
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarsasapogenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarsasapogenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Smilagenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Smilagenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-one, (5beta,25R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Spirostan-3-one, (5beta,25R)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Sarsasapogenone叉蕊薯蓣叉蕊薯蓣;穿龙薯蓣;盾叶薯蓣;蜀葵叶薯蓣;福州薯蓣CHA RUI SHU YUCHA RUI SHU YU;FU ZHOU SHU YU;CHUAN LONG SHU YU;DUN YE SHU YU;SHU KUI YE SHU YUCoIIett YamCollett Yam;Nippon Yam;Peltate Yam;Hollyhock-like Yam;Peltate Yam;Foochow Yam(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one512-07-2CHEBI:172656CIBAPVLFORANSS-OBOJVYGLSA-NDTXSID401318294Spirostan-3-one, (5beta,25R)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043202HBIN044218
Npass
NPC39155
Tcmid
1937720012
Tcmsp
MOL004507
Sym Map
SMIT06421SMIT17743
Pub Chem
1230445016049831327553213596708616
Tcmbank
TCMBANKIN052740TCMBANKIN057185TCMBANKIN060510
Etcm Ingredient
SarsasapogenoneSmilagenone
Itcmdb Generated
ITX-INGREDIENT-27E4B4C15E2EITX-INGREDIENT-2E9125D42E21ITX-INGREDIENT-38828382CD78ITX-INGREDIENT-E03B8B451CC4

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3/t16-,17+,18-,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
Mol Wt
414.6300000000003
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])([C@]([H])(C([H])([H])[H])[C@]2(OC([H])([H])[C@](C([H])([H])[H])([H])C([H])([H])C2([H])[H])O3)[C@]3([H ])C4([H])[H])[C@]45[H])[C@@]5([H])C([H])([H])C6([H])[H])[C@@]6([H])C([H])([H])C1=OC1([H])([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])C1=OCC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
Mol Log P
6.002000000000007
Version
v1,v2
In Ch Ikey
CIBAPVLFORANSS-OBOJVYGLSA-N
Ob Score
15.29415.29431392
Suppress
1
Tcm Name
叉蕊薯蓣叉蕊薯蓣;穿龙薯蓣;盾叶薯蓣;蜀葵叶薯蓣;福州薯蓣
Tcm Name2
CHA RUI SHU YUCHA RUI SHU YU;FU ZHOU SHU YU;CHUAN LONG SHU YU;DUN YE SHU YU;SHU KUI YE SHU YU
Mol2 Path
/TCM_database/2003_3d_all/7540.mol2/TCM_database/2003_3d_all/7780.mol2
Reference
1010, 24, 660
Num Hdonors
0
Tcm Name En
CoIIett YamCollett Yam;Nippon Yam;Peltate Yam;Hollyhock-like Yam;Peltate Yam;Foochow Yam
Drug Likeness
0.487
Num Hacceptors
3
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(CCC(=O)C6)C)C)C)OC1
Molecule Weight
414.69
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
Herb Alias Names
Smilagenone512-07-2(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-oneCHEBI:172656CIBAPVLFORANSS-OBOJVYGLSA-NDTXSID401318294Spirostan-3-one, (5beta,25R)-
Molecular Weight
414.310
Molecular Weight
414.6 g/mol
Molecular Formula
C27H42O3
Molecular Formula
C26H40O3C27H42O3
Molecular Formula
C27H42O3
Num Rotatable Bonds
0
Link Ingredient Id
6421.0
Fda Maximum Daily Dose (Fdamdd)
0.4430.657
Quantitative Estimate Of Drug Likeness（Qed）
0.487