ITCMDBv1
IngredientID 34427

Taipaienine

C27H43NO3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34427
Core Entity Id
41463
Source Entity Count
1
Preferred Name
Taipaienine
Name En
Pubchem Id
192522
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@]3([H])C([H])([H])[H])[C@@] 3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6=O)[C@]6([H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C27H43NO3
Molecular Weight
429.6450
Inchikey
XQSVIMODVULFBY-JPMWHBNYSA-N
Inchi
InChI=1S/C27H43NO3/c1-15-17-4-5-18-19(21(17)13-28-14-26(2,31)8-7-24(15)28)11-22-20(18)12-25(30)23-10-16(29)6-9-27(22,23)3/h15-24,29,31H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23-,24-,26-,27-/m1/s1
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@@H]3[C@H]([C@@H]2CN4[C@@H]1CC[C@@](C4)(C)O)C[C@H]5[C@H]3CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C
Cas Id
Ob Score
Mol Logp
3.8863
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.6130
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Taipaienine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taipaienine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taipaienine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Taipaienine I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Taipaienine I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Taipaienine i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Taipaienine i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
宁夏贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NING XIA BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ningxia Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosan-17-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
Role
alias
Source
HERB_v2
Preferred
No
Name
151183-22-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
151183-22-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3,25-Dihydroxycevan-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,25-Dihydroxycevan-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cevan-6-one, 3,25-dihydroxy-, (3beta,5alpha,17beta,22beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cevan-6-one, 3,25-dihydroxy-, (3beta,5alpha,17beta,22beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10934185
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10934185
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taipaienine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Taipaienine
Role
alias
Source
HERB_v2
Preferred
No
Name
Taipeienine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
taipeienine
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

Taipaienine I宁夏贝母NING XIA BEI MUNingxia Fritillary(1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosan-17-one(1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one151183-22-13,25-Dihydroxycevan-6-oneCevan-6-one, 3,25-dihydroxy-, (3beta,5alpha,17beta,22beta)-DTXSID10934185Taipeienine

Cross References

Trusted external identifiers retained for this final record.

Cas
151183-22-1
Herb
HBIN045402HBIN045403HBIN045404
Npass
NPC118880NPC152021
Tcmid
2060825224
Tcm Id
666
Pub Chem
192522
Tcmbank
TCMBANKIN002887TCMBANKIN006578TCMBANKIN060382TCMBANKIN034268
Etcm Ingredient
Taipaienine I
Itcmdb Generated
ITX-INGREDIENT-94C9D45341BEITX-INGREDIENT-A5AAF5501EC6ITX-INGREDIENT-ED11E608263B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H43NO3/c1-15-17-4-5-18-19(21(17)13-28-14-26(2,31)8-7-24(15)28)11-22-20(18)12-25(30)23-10-16(29)6-9-27(22,23)3/h15-24,29,31H,4-14H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-,22+,23-,24-,26-,27-/m1/s1
Mol Wt
429.6450000000002
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@]([H])([C@]([H])(C([H])([H])N(C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2([H])[C@]3([H])C([H])([H])[H])[C@@] 3([H])C([H])([H])C4([H])[H])[C@@]45[H])[C@@]5([H])C([H])([H])C6=O)[C@]6([H])C([H])([H])[C@@]1([H])O[H]CC1C2CCC3C(C2CN4C1CCC(C4)(C)O)CC5C3CC(=O)C6C5(CCC(C6)O)C
Mol Log P
3.886300000000003
In Ch Ikey
XQSVIMODVULFBY-JPMWHBNYSA-N
Tcm Name
宁夏贝母
Tcm Name2
NING XIA BEI MU
Mol2 Path
/TCM_database/2003_3d_all/8041.mol2/TCM_database/2007_3d_all/20624.mol2
Reference
271
Num Hdonors
2
Tcm Name En
Ningxia FritillaryNingxia Fritillary
Drug Likeness
0.613
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1[C@@H]2CC[C@@H]3[C@H]([C@@H]2CN4[C@@H]1CC[C@@](C4)(C)O)C[C@H]5[C@H]3CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C
Canonical Smiles
CC1C2CCC3C(C2CN4C1CCC(C4)(C)O)CC5C3CC(=O)C6C5(CCC(C6)O)C
Herb Alias Names
151183-22-1Cevan-6-one, 3,25-dihydroxy-, (3beta,5alpha,17beta,22beta)-(1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one(1R,2S,6R,9R,10R,11R,14S,15S,18S,20S,23R,24S)-6,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo(12.11.0.02,11.04,9.015,24.018,23)pentacosan-17-one3,25-Dihydroxycevan-6-oneDTXSID10934185
Molecular Weight
429.320
Molecular Weight
429.6 g/mol
Molecular Formula
C27H43NO3
Molecular Formula
C27H43NO3
Molecular Formula
C27H43NO3
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.581
Quantitative Estimate Of Drug Likeness（Qed）
0.613