ITCMDBv1
IngredientID 13785

Carpaine

C28H50N2O4

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13785
Core Entity Id
18493
Source Entity Count
1
Preferred Name
Carpaine
Name En
Pubchem Id
442630
Smiles Canonical
C1([H])([H])C([H])([H])C([H])([H])[C@@]2([H])N([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([ H])[C@]3([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C2([H])[H]
Molecular Formula
C28H50N2O4
Molecular Weight
478.7180
Inchikey
AMSCMASJCYVAIF-QCVMBYIASA-N
Inchi
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C
Cas Id
Ob Score
12.8523
Mol Logp
5.5660
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.4440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Carpaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Carpaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Carpaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Carpaine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Carpaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
番木瓜; 胡卢巴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FAN MU GUA; HU LU BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Papaya Fruit; Common Fenugreek
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Carpaine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Carpaine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Carpaine
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione
Role
alias
Source
TCMBank
Preferred
No
Name
13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclotriacontane-3,16-dione
Role
alias
Source
TCMBank
Preferred
No
Name
13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclotriacontane-3,16-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclotriacontane-3,16-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3463-92-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3463-92-1
Role
alias
Source
HERB_v2
Preferred
No
Name
3463-92-1
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9D45
Role
alias
Source
TCMBank
Preferred
No
Name
C10135
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:3433
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3433
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3433
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 222-414-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 222-414-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 222-414-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1443089
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-VLR223H4QP
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-VLR223H4QP
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-VLR223H4QP
Role
alias
Source
itcmdb_public
Preferred
No
Name
VLR223H4QP
Role
alias
Source
TCMBank
Preferred
No
Name
VLR223H4QP
Role
alias
Source
itcmdb_public
Preferred
No
Name
VLR223H4QP
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC100071528
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

番木瓜; 胡卢巴FAN MU GUA; HU LU BAPapaya Fruit; Common Fenugreek(+)-Carpaine(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dione13,26-Dimethyl-2,15-dioxa-12,25-diazatricyclotriacontane-3,16-dione3463-92-1AC1L9D45C10135CHEBI:3433EINECS 222-414-2SCHEMBL1443089UNII-VLR223H4QPVLR223H4QPZINC100071528

Cross References

Trusted external identifiers retained for this final record.

Cas
3463-92-1
Herb
HBIN019766
Tcmid
3218
Tcmsp
MOL008514
Sym Map
SMIT01324SMIT09796
Tcm Id
163925883
Pub Chem
442630
Tcmbank
TCMBANKIN006175TCMBANKIN055357
Etcm Ingredient
Carpaine
Itcmdb Generated
ITX-INGREDIENT-631325296A7DITX-INGREDIENT-9E631C253305

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C28H50N2O4/c1-21-25-19-17-23(29-21)13-9-5-3-8-12-16-28(32)34-26-20-18-24(30-22(26)2)14-10-6-4-7-11-15-27(31)33-25/h21-26,29-30H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-/m0/s1
Mol Wt
478.7180000000004
Smiles
C1([H])([H])C([H])([H])C([H])([H])[C@@]2([H])N([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([ H])[C@]3([H])OC(=O)C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N([H])[C@@]3([H])C([H])([H])[H])C([H])([H])C2([H])[H]CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C
Mol Log P
5.566000000000006
Version
v1,v2
In Ch Ikey
AMSCMASJCYVAIF-QCVMBYIASA-N
Ob Score
12.85227472
Suppress
1
Tcm Name
番木瓜; 胡卢巴
Tcm Name2
FAN MU GUA; HU LU BA
Mol2 Path
/TCM_database/2003_3d_all/1213.mol2
Reference
1, 5, 6
Num Hdonors
2
Tcm Name En
Papaya Fruit; Common Fenugreek
Drug Likeness
0.444
Num Hacceptors
6
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@H](N1)CCCCCCCC(=O)O[C@H]3CC[C@@H](CCCCCCCC(=O)O2)N[C@H]3C
Molecule Weight
478.8
Canonical Smiles
CC1C2CCC(N1)CCCCCCCC(=O)OC3CCC(CCCCCCCC(=O)O2)NC3C
Herb Alias Names
3463-92-1(+)-CarpaineUNII-VLR223H4QPVLR223H4QPEINECS 222-414-2(1S,11R,13S,14S,24R,26S)-13,26-dimethyl-2,15-dioxa-12,25-diazatricyclo[22.2.2.211,14]triacontane-3,16-dioneCARPAINE, (+)-CHEBI:343313,26-Dimethyl-2,15-dioxa-12,25-diazatricyclotriacontane-3,16-dione
Molecular Weight
478.380
Molecular Weight
478.7 g/mol
Molecule Formula
C28H50N2O4
Molecular Formula
C28H50N2O4
Molecular Formula
C28H50N2O4
Molecular Formula
C28H50N2O4
Num Rotatable Bonds
0
Link Ingredient Id
1324.0
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.444