ITCMDBv1
IngredientID 37265

Zizyphine a

C33H49N5O6

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37265
Core Entity Id
44627
Source Entity Count
1
Preferred Name
Zizyphine a
Name En
Pubchem Id
6324833
Smiles Canonical
CCC(C)C(C(=O)N1CCC2C1C(=O)N3CCCC3C(=O)NC=CC4=C(C=C(O2)C=C4)OC)NC(=O)C(C(C)CC)N(C)C
Molecular Formula
C33H49N5O6
Molecular Weight
611.7840
Inchikey
NXCUAFMNFVTKHA-YEEQOOFQSA-N
Inchi
InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)OC)NC(=O)[C@H]([C@@H](C)CC)N(C)C
Cas Id
51059-42-8
Ob Score
7.2480
Mol Logp
2.6422
Num H Donors
2
Num H Acceptors
7
Num Rotatable Bonds
9
Drug Likeness
0.4410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Zizyphine A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zizyphine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zizyphine A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Zizyphine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Zizyphine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,3S)-2-(Dimethylamino)-N-((2S,3S)-1-((3R,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo(16.2.2.0,.0,)docosa-1(20),14,16,18,21-pentaen-6-yl)-3-methyl-1-oxopentan-2-yl)-3-methylpentanimidate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2-(Dimethylamino)-N-[(2S,3S)-1-[(3R,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0,.0,]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
51059-42-8
Role
alias
Source
HERB_v2
Preferred
No
Name
51059-42-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10121
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10121
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80373365
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80373365
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60422522
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60422522
Role
alias
Source
HERB_v2
Preferred
No
Name
zizyphine a
Role
alias
Source
TCMBank
Preferred
No
Name
zizyphine-A
Role
alias
Source
HERB_v2
Preferred
No
Name
zizyphine-A
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S,3S)-2-(Dimethylamino)-N-((2S,3S)-1-((3R,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo(16.2.2.0,.0,)docosa-1(20),14,16,18,21-pentaen-6-yl)-3-methyl-1-oxopentan-2-yl)-3-methylpentanimidate(2S,3S)-2-(Dimethylamino)-N-[(2S,3S)-1-[(3R,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0,.0,]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidate(2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamide51059-42-8CHEBI:10121DTXCID80373365DTXSID60422522zizyphine-A

Cross References

Trusted external identifiers retained for this final record.

Cas
51059-42-8
Herb
HBIN049023
Npass
NPC167038
Tcmid
22998
Tcmsp
MOL012944
Sym Map
SMIT13659
Pub Chem
6324833
Tcmbank
TCMBANKIN033942
Etcm Ingredient
Zizyphine A
Itcmdb Generated
ITX-INGREDIENT-8CE08EE26E49

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C33H49N5O6/c1-8-20(3)27(35-31(40)28(36(5)6)21(4)9-2)32(41)38-18-15-25-29(38)33(42)37-17-10-11-24(37)30(39)34-16-14-22-12-13-23(44-25)19-26(22)43-7/h12-14,16,19-21,24-25,27-29H,8-11,15,17-18H2,1-7H3,(H,34,39)(H,35,40)/b16-14-/t20-,21-,24-,25-,27-,28-,29-/m0/s1
Mol Wt
611.784
Cas Id
51059-42-8
Smiles
CCC(C)C(C(=O)N1CCC2C1C(=O)N3CCCC3C(=O)NC=CC4=C(C=C(O2)C=C4)OC)NC(=O)C(C(C)CC)N(C)C
Mol Log P
2.642200000000003
Version
v1,v2
In Ch Ikey
NXCUAFMNFVTKHA-YEEQOOFQSA-N
Ob Score
7.2479969187.2479977.248
Suppress
0
Num Hdonors
2
Drug Likeness
0.441
Num Hacceptors
7
Isomeric Smiles
CC[C@H](C)[C@@H](C(=O)N1CC[C@H]2[C@H]1C(=O)N3CCC[C@H]3C(=O)N/C=C\C4=C(C=C(O2)C=C4)OC)NC(=O)[C@H]([C@@H](C)CC)N(C)C
Molecule Weight
611.87
Canonical Smiles
CCC(C)C(C(=O)N1CCC2C1C(=O)N3CCCC3C(=O)NC=CC4=C(C=C(O2)C=C4)OC)NC(=O)C(C(C)CC)N(C)C
Herb Alias Names
51059-42-8DTXSID60422522(2S,3S)-2-(dimethylamino)-N-[(2S,3S)-1-[(3S,7S,13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.03,7.09,13]docosa-1(20),16,18,21-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanamidezizyphine-A(2S,3S)-2-(Dimethylamino)-N-((2S,3S)-1-((3R,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo(16.2.2.0,.0,)docosa-1(20),14,16,18,21-pentaen-6-yl)-3-methyl-1-oxopentan-2-yl)-3-methylpentanimidate(2S,3S)-2-(dimethylamino)-N-((2S,3S)-1-((3S,7S,13S,16Z)-19-methoxy-8,14-dioxo-2-oxa-6,9,15-triazatetracyclo(16.2.2.03,7.09,13)docosa-1(20),16,18,21-tetraen-6-yl)-3-methyl-1-oxopentan-2-yl)-3-methylpentanamide(2S,3S)-2-(Dimethylamino)-N-[(2S,3S)-1-[(3R,7S,13S,16Z)-14-hydroxy-19-methoxy-8-oxo-2-oxa-6,9,15-triazatetracyclo[16.2.2.0,.0,]docosa-1(20),14,16,18,21-pentaen-6-yl]-3-methyl-1-oxopentan-2-yl]-3-methylpentanimidateCHEBI:10121DTXCID80373365
Molecular Weight
611.370
Molecular Weight
611.77
Molecular Formula
C33H49N5O6
Molecular Formula
C33H49N5O6
Molecular Formula
C33H49N5O6
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.586
Quantitative Estimate Of Drug Likeness（Qed）
0.456