ITCMDBv1
IngredientID 28068

Nuatigenin

C27H42O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28068
Core Entity Id
34384
Source Entity Count
1
Preferred Name
Nuatigenin
Name En
Pubchem Id
440453
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(O6)(C)CO
Molecular Formula
C27H42O4
Molecular Weight
430.6290
Inchikey
NELZMZLNTYWIPD-MLBSDYKWSA-N
Inchi
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO
Cas Id
Ob Score
Mol Logp
4.8288
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.5850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Nuatigenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nuatigenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Nuatigenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
nuatigenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
22S,25S-furospirost-5-en-3beta,26-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
22S,25S-furospirost-5-en-3beta,26-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
6811-35-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6811-35-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C04715
Role
alias
Source
HERB_v2
Preferred
No
Name
C04715
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:15574
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:15574
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331493
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331493
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMST01090001
Role
alias
Source
HERB_v2
Preferred
No
Name
LMST01090001
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27098111
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27098111
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1819467
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1819467
Role
alias
Source
itcmdb_public
Preferred
No
Name
燕麦; 丁茄; 工茄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN MAI; DING QIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oat; Aculeate Nightshade*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-ol22S,25S-furospirost-5-en-3beta,26-diol6811-35-4C04715CHEBI:15574DTXSID10331493LMST01090001Q27098111SCHEMBL1819467燕麦; 丁茄; 工茄YAN MAI; DING QIEOat; Aculeate Nightshade*

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037565
Npass
NPC50496
Tcmid
15846
Pub Chem
440453
Tcmbank
TCMBANKIN033714TCMBANKIN052087
Etcm Ingredient
Nuatigenin
Itcmdb Generated
ITX-INGREDIENT-1E8475E9BBEBITX-INGREDIENT-F145C97BD7E9

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H42O4/c1-16-23-22(30-27(16)12-11-24(2,15-28)31-27)14-21-19-6-5-17-13-18(29)7-9-25(17,3)20(19)8-10-26(21,23)4/h5,16,18-23,28-29H,6-15H2,1-4H3/t16-,18-,19+,20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
Mol Wt
430.6290000000002
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(O6)(C)CO
Mol Log P
4.828800000000006
In Ch Ikey
NELZMZLNTYWIPD-MLBSDYKWSA-N
Tcm Name
燕麦; 丁茄; 工茄
Tcm Name2
YAN MAI; DING QIE
Mol2 Path
/TCM_database/2003_3d_all/6408.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Oat; Aculeate Nightshade*
Drug Likeness
0.585
Num Hacceptors
4
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)O[C@]16CC[C@@](O6)(C)CO
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C)OC16CCC(O6)(C)CO
Herb Alias Names
6811-35-422S,25S-furospirost-5-en-3beta,26-diol(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxolane]-16-olC04715SCHEMBL1819467CHEBI:15574DTXSID10331493LMST01090001Q27098111
Molecular Weight
430.310
Molecular Weight
430.6 g/mol
Molecular Formula
C27H42O4
Molecular Formula
C27H42O4
Molecular Formula
C27H42O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.559
Quantitative Estimate Of Drug Likeness（Qed）
0.585