ITCMDBv1
IngredientID 16589

Delta3,5-deoxyneotigogenin

C27H40O2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16589
Core Entity Id
21608
Source Entity Count
1
Preferred Name
Delta3,5-deoxyneotigogenin
Name En
Pubchem Id
131751565
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])=C1O[H]
Molecular Formula
C27H40O2
Molecular Weight
396.6150
Inchikey
YEQBGJNMHDZXRG-HCDRJGBUSA-N
Inchi
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
6.5191
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.4640
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Delta3,5-Deoxyneotigogenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delta3,5-Deoxyneotigogenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delta3,5-deoxyneotigogenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delta3,5-deoxyneotigogenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
萆薢粉萆薢; 叉蕊薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BI XIE; CHA RUI SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HypogIaucous CoIIett Yam; CoIIett Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S,5'S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S,5'S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229098
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229098
Role
alias
Source
HERB_v2
Preferred
No
Name
D3,5-Deoxyneotigogenin
Role
alias
Source
HERB_v2
Preferred
No
Name
D3,5-Deoxyneotigogenin
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

萆薢粉萆薢; 叉蕊薯蓣BI XIE; CHA RUI SHU YUHypogIaucous CoIIett Yam; CoIIett Yam(4S,5'S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]CHEBI:229098D3,5-Deoxyneotigogenin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023173
Tcmid
30866
Pub Chem
131751565
Tcmbank
TCMBANKIN055672
Etcm Ingredient
Delta3,5-Deoxyneotigogenin
Itcmdb Generated
ITX-INGREDIENT-028DAAB1C1D9ITX-INGREDIENT-9E4EEE88F7E0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H40O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24H,6,9-16H2,1-4H3/t17-,18-,20?,21?,22?,23-,24-,25-,26-,27+/m0/s1
Mol Wt
396.6150000000002
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])=C1O[H]
Mol Log P
6.519100000000008
In Ch Ikey
YEQBGJNMHDZXRG-HCDRJGBUSA-N
Tcm Name
萆薢粉萆薢; 叉蕊薯蓣
Tcm Name2
BI XIE; CHA RUI SHU YU
Mol2 Path
/TCM_database/2003_3d_all/2178.mol2
Reference
10
Num Hdonors
0
Tcm Name En
HypogIaucous CoIIett Yam; CoIIett Yam
Drug Likeness
0.464
Num Hacceptors
2
Isomeric Smiles
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CCC=C6)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)OC1
Herb Alias Names
D3,5-DeoxyneotigogeninCHEBI:229098(4S,5'S,6R,7S,8R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-oxane]
Molecular Weight
412.300
Molecular Formula
C27H40O3
Molecular Formula
C27H40O3
Molecular Formula
C27H40O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.762
Quantitative Estimate Of Drug Likeness（Qed）
0.463