ITCMDBv1
IngredientID 11066

Osi-2040

C34H49N5O6

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Herb: 2Ingredient: 1Target: 14Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11066
Core Entity Id
15465
Source Entity Count
1
Preferred Name
Osi-2040
Name En
Pubchem Id
137795899
Smiles Canonical
C1([H])([H])C([H])([H])N(C(=O)[C@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H]) ([H])C([H])([H])[H])N([H])C2=O)C([H])([H])c3c(c([H])c([H])c([H])c4[H])c4n(OC([H])([H])[H])c3[H])[C@]2([H])C([H])([H])C1([H])[H]
Molecular Formula
C34H49N5O6
Molecular Weight
623.7950
Inchikey
JWOGUUIOCYMBPV-GMFLJSBRSA-N
Inchi
InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC
Cas Id
183506-66-3
Ob Score
14.6510
Mol Logp
3.0670
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
12
Drug Likeness
0.3110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Apicidin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Osi-2040
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Apicidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Apicidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Apicidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Apicidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Apicidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
OSI-2040
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Osi-2040
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Osi-2040
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Osi-2040
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
浙贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHE BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thunberg Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,9S,12R)-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,6S,9S,12R)-9-(6-ketooctyl)-6-[(1-methoxyindol-3-yl)methyl]-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-diquinone
Role
alias
Source
TCMBank
Preferred
No
Name
Acipidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acipidin
Role
alias
Source
HERB_v2
Preferred
No
Name
Apicidin _120249
Role
alias
Source
itcmdb_public
Preferred
No
Name
Apicidin _120249
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL430060
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL430060
Role
alias
Source
itcmdb_public
Preferred
No
Name
ChEMBL_275631
Role
alias
Source
itcmdb_public
Preferred
No
Name
ChEMBL_275631
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40274182
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40274182
Role
alias
Source
itcmdb_public
Preferred
No
Name
GTPL7495
Role
alias
Source
HERB_v2
Preferred
No
Name
GTPL7495
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00165733-01
Role
alias
Source
TCMBank
Preferred
No
Name
OSI-2040
Role
alias
Source
itcmdb_public
Preferred
No
Name
OSI-2040
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL147997
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL147997
Role
alias
Source
HERB_v2
Preferred
No
Name
apicidin
Role
alias
Source
HERB_v2
Preferred
No
Name
apicidin
Role
alias
Source
itcmdb_public
Preferred
No
Name
cyclo(N-O-methyl-L-tryptophanyl-L-isoleucinyl-D-pipecolinyl-L-2-amino-8-oxodecanoyl)
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Apicidin浙贝母ZHE BEI MUThunberg Fritillary(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone(3S,6S,9S,12R)-6-[(1-methoxy-3-indolyl)methyl]-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone(3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone(3S,6S,9S,12R)-9-(6-ketooctyl)-6-[(1-methoxyindol-3-yl)methyl]-3-sec-butyl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-diquinoneAcipidinApicidin _120249CHEMBL430060ChEMBL_275631DTXSID40274182GTPL7495NCGC00165733-01SCHEMBL147997cyclo(N-O-methyl-L-tryptophanyl-L-isoleucinyl-D-pipecolinyl-L-2-amino-8-oxodecanoyl)

Cross References

Trusted external identifiers retained for this final record.

Cas
183506-66-3
Hit
C0803
Herb
HBIN016406HBIN038371
Npass
NPC117244
Tcmid
1475
Tcmsp
MOL004449
Sym Map
SMIT06370SMIT14327
Tcm Id
1007310074100751007610077100781007910080123231232412325123261232712328123291233012331123321233312334123351233616318163191632016321163221632316324
Pub Chem
1377958996918328
Tcmbank
TCMBANKIN025398TCMBANKIN026871TCMBANKIN055119
Etcm Ingredient
Apicidin
Itcmdb Generated
ITX-INGREDIENT-4C476B8584C9ITX-INGREDIENT-7CDFEB93C49D

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
Mol Wt
623.7949999999998
Smiles
C1([H])([H])C([H])([H])N(C(=O)[C@]([H])([C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])[H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H]) ([H])C([H])([H])[H])N([H])C2=O)C([H])([H])c3c(c([H])c([H])c([H])c4[H])c4n(OC([H])([H])[H])c3[H])[C@]2([H])C([H])([H])C1([H])[H]CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC
Mol Log P
3.067000000000003
Version
v1,v2
In Ch Ikey
JWOGUUIOCYMBPV-GMFLJSBRSA-N
Ob Score
14.65114.6514295114.65143
Suppress
0
Tcm Name
浙贝母
Tcm Name2
ZHE BEI MU
Mol2 Path
/TCM_database/2003_3d_all/537.mol2
Reference
1177
Num Hdonors
3
Tcm Name En
Thunberg Fritillary
Drug Likeness
0.311
Num Hacceptors
7
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC
Molecule Weight
623.88
Canonical Smiles
CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC
Herb Alias Names
CHEMBL430060OSI-2040(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetroneAcipidinApicidin _120249SCHEMBL147997ChEMBL_275631GTPL7495DTXSID40274182
Molecular Weight
623.370
Molecular Weight
623.78623.8 g/mol
Molecule Formula
C34H49N5O6
Molecular Formula
C34H49N5O6
Molecular Formula
C34H49N5O6
Molecular Formula
C34H49N5O6
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.662
Quantitative Estimate Of Drug Likeness（Qed）
0.311