ITCMDBv1
IngredientID 13927

Catharine

C46H54N4O10

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Herb: 3Ingredient: 1Target: 1Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13927
Core Entity Id
18649
Source Entity Count
1
Preferred Name
Catharine
Name En
Pubchem Id
11953924
Smiles Canonical
CCC1=CN(CCC2=C(C(CC(=O)C1)(C3=C(C=C4C(=C3)C56CCN7C5C(C=CC7)(C(C(C6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O
Molecular Formula
C46H54N4O10
Molecular Weight
822.9560
Inchikey
KLFYPJRLOIHTCM-CIJHUGPSSA-N
Inchi
InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44+,45-,46-/m0/s1
Isomeric Smiles
CC/C/1=C/N(CCC2=C([C@](CC(=O)C1)(C3=C(C=C4C(=C3)[C@]56CCN7[C@H]5[C@@](C=CC7)([C@H]([C@@]([C@@H]6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O
Cas Id
Ob Score
Mol Logp
4.2394
Num H Donors
2
Num H Acceptors
12
Num Rotatable Bonds
8
Drug Likeness
0.1440
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Catharine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Catharine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Catharine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
catharine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1355-31-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
1355-31-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(9S)-3-formyl-5-ethyl-1,2,3,6,7,8,9,10-octahydro-9-(methoxycarbonyl)azacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2I(2),3I(2),4I(2),5I+/-,12R,19I+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(9S)-3-formyl-5-ethyl-1,2,3,6,7,8,9,10-octahydro-9-(methoxycarbonyl)azacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2I(2),3I(2),4I(2),5I+/-,12R,19I+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
C09129
Role
alias
Source
HERB_v2
Preferred
No
Name
C09129
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:3470
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3470
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801098030
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID801098030
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106095
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106095
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S,6Z)-6-ethyl-8-formyl-2-methoxycarbonyl-4-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),6,12,14,16-pentaen-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S,6Z)-6-ethyl-8-formyl-2-methoxycarbonyl-4-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),6,12,14,16-pentaen-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1355-31-3Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(9S)-3-formyl-5-ethyl-1,2,3,6,7,8,9,10-octahydro-9-(methoxycarbonyl)azacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2I(2),3I(2),4I(2),5I+/-,12R,19I+/-)-C09129CHEBI:3470DTXSID801098030Q27106095methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S,6Z)-6-ethyl-8-formyl-2-methoxycarbonyl-4-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),6,12,14,16-pentaen-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019957
Tcmid
3322
Pub Chem
11953924
Tcmbank
TCMBANKIN025841
Etcm Ingredient
Catharine
Itcmdb Generated
ITX-INGREDIENT-6525E1F4CC47

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44+,45-,46-/m0/s1
Mol Wt
822.9560000000001
Smiles
CCC1=CN(CCC2=C(C(CC(=O)C1)(C3=C(C=C4C(=C3)C56CCN7C5C(C=CC7)(C(C(C6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O
Mol Log P
4.239400000000003
In Ch Ikey
KLFYPJRLOIHTCM-CIJHUGPSSA-N
Num Hdonors
2
Drug Likeness
0.144
Num Hacceptors
12
Isomeric Smiles
CC/C/1=C/N(CCC2=C([C@](CC(=O)C1)(C3=C(C=C4C(=C3)[C@]56CCN7[C@H]5[C@@](C=CC7)([C@H]([C@@]([C@@H]6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O
Canonical Smiles
CCC1=CN(CCC2=C(C(CC(=O)C1)(C3=C(C=C4C(=C3)C56CCN7C5C(C=CC7)(C(C(C6N4C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC8=CC=CC=C28)C=O
Herb Alias Names
C091291355-31-3methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(2S,6Z)-6-ethyl-8-formyl-2-methoxycarbonyl-4-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),6,12,14,16-pentaen-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylateCHEBI:3470DTXSID801098030Q27106095Aspidospermidine-3-carboxylic acid, 4-(acetyloxy)-6,7-didehydro-15-[(9S)-3-formyl-5-ethyl-1,2,3,6,7,8,9,10-octahydro-9-(methoxycarbonyl)azacycloundecino[5,4-b]indol-9-yl]-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2I(2),3I(2),4I(2),5I+/-,12R,19I+/-)-
Molecular Weight
822.380
Molecular Weight
822.9 g/mol
Molecular Formula
C46H54N4O10
Molecular Formula
C46H54N4O10
Molecular Formula
C46H54N4O10
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.153