ITCMDBv1
IngredientID 14205

Chelidimerine

C43H32N2O9

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14205
Core Entity Id
18957
Source Entity Count
1
Preferred Name
Chelidimerine
Name En
Pubchem Id
101609540
Smiles Canonical
c12c(c([H])c([H])c(c([H])c(OC([H])([H])O3)c3c4[H])c14)c5c(c(OC([H])([H])O6)c6c([H])c5[H])C([H])([H])[N@@H]2(C([H])([H])C(=O)C([H])([H])[N@@H]7(C([H])([H])[H])c(c(c([H])c(OC([H])([H])O8)c8c9[H])c9c([H] )c%10[H])c%10c(c([H])c([H])c(OC([H])([H])O%11)c%11%12)c%12C7([H])[H])C([H])([H])[H]
Molecular Formula
C43H32N2O9
Molecular Weight
720.7340
Inchikey
NIQFOSSBJJDEES-FSRLHOSWSA-N
Inchi
InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,31?/m0/s1
Isomeric Smiles
CN1[C@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)CC7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3
Cas Id
39110-99-1
Ob Score
28.7607
Mol Logp
8.2731
Num H Donors
0
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.1760
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Chelidimerine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chelidimerine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Chelidimerine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chelidimerine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chelidimerine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
白屈菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI QU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greater CeIandine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Bis(11-hydrosanquinarinyl)acetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3-Bis(11-hydrosanquinarinyl)acetone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Bis(13-methyl-13,14-dihydro-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-14-yl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Bis(13-methyl-13,14-dihydro-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-14-yl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-((23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)-3-((23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propanone,1,3-bis(13,14-dihydro-13-methyl- [1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]- phenanthridin-14-yl)-,(R*,S*)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propanone,1,3-bis(13,14-dihydro-13-methyl- [1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]- phenanthridin-14-yl)-,(R*,S*)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
39110-99-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
39110-99-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Chelidimerine
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20959920
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20959920
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

白屈菜BAI QU CAIGreater CeIandine1,3-Bis(11-hydrosanquinarinyl)acetone1,3-Bis(13-methyl-13,14-dihydro-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-14-yl)propan-2-one1-((23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)-3-((23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one2-Propanone,1,3-bis(13,14-dihydro-13-methyl- [1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]- phenanthridin-14-yl)-,(R*,S*)-39110-99-1DTXSID20959920

Cross References

Trusted external identifiers retained for this final record.

Cas
39110-99-1
Herb
HBIN020272
Tcmid
30764
Tcmsp
MOL001479MOL005085
Sym Map
SMIT03887
Pub Chem
101609540190990
Tcmbank
TCMBANKIN041825
Etcm Ingredient
Chelidimerine
Itcmdb Generated
ITX-INGREDIENT-8ED5C7B1DA87

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,31?/m0/s1
Mol Wt
720.734
Cas Id
39110-99-1
Smiles
c12c(c([H])c([H])c(c([H])c(OC([H])([H])O3)c3c4[H])c14)c5c(c(OC([H])([H])O6)c6c([H])c5[H])C([H])([H])[N@@H]2(C([H])([H])C(=O)C([H])([H])[N@@H]7(C([H])([H])[H])c(c(c([H])c(OC([H])([H])O8)c8c9[H])c9c([H] )c%10[H])c%10c(c([H])c([H])c(OC([H])([H])O%11)c%11%12)c%12C7([H])[H])C([H])([H])[H]
Mol Log P
8.273100000000005
Version
v1,v2
In Ch Ikey
NIQFOSSBJJDEES-FSRLHOSWSA-N
Ob Score
28.76073628.7607362928.761
Suppress
0
Tcm Name
白屈菜
Tcm Name2
BAI QU CAI
Mol2 Path
/TCM_database/2003_3d_all/1338.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Greater CeIandine
Drug Likeness
0.176
Num Hacceptors
11
Isomeric Smiles
CN1[C@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)CC7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3
Molecule Weight
720.77
Canonical Smiles
CN1C(C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)CC7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3
Herb Alias Names
39110-99-11,3-Bis(11-hydrosanquinarinyl)acetone2-Propanone,1,3-bis(13,14-dihydro-13-methyl- [1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]- phenanthridin-14-yl)-,(R*,S*)-1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-(24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one1-((23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)-3-((23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl)propan-2-one1-[(23S)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]-3-[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-oneDTXSID209599201,3-Bis(13-methyl-13,14-dihydro-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridin-14-yl)propan-2-one
Molecular Weight
720.210
Molecular Weight
720.72
Molecular Formula
C43H32N2O9
Molecular Formula
C43H34N2O9
Molecular Formula
C43H32N2O9
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.985
Quantitative Estimate Of Drug Likeness（Qed）
0.176