ITCMDBv1
IngredientID 34561

Tatsiensine

C27H39NO7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34561
Core Entity Id
41610
Source Entity Count
1
Preferred Name
Tatsiensine
Name En
Pubchem Id
101647998
Smiles Canonical
CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C
Molecular Formula
C27H39NO7
Molecular Weight
489.6090
Inchikey
AARMMVPNMUKXKI-UHFFFAOYSA-N
Inchi
InChI=1S/C27H39NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h8-9,15-23H,7,10-13H2,1-6H3
Isomeric Smiles
CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C
Cas Id
Ob Score
Mol Logp
2.0110
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.4290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tatsiensine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tatsiensine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tatsiensine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
展毛翠雀花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHAN MAO CUI QUE HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hair Larkspur
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,3S,4R,5S,6S,8S,12S,13S,16R,19R,20R,21R)-14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.1,.0,.0,.0,.0,)docos-17-en-21-yl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,3S,4R,5S,6S,8S,12S,13S,16R,19R,20R,21R)-14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docos-17-en-21-yl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
86695-18-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
86695-18-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734202
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734202
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitan-6-ol, 2,3-didehydro-20-ethyl-1,14,16-trimethoxy-4-methyl-7,8-(methylenebis(oxy))-, acetate (ester), (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Aconitan-6-ol, 2,3-didehydro-20-ethyl-1,14,16-trimethoxy-4-methyl-7,8-(methylenebis(oxy))-, acetate (ester), (1alpha,6beta,14alpha,16beta)-
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

展毛翠雀花ZHAN MAO CUI QUE HUAHair Larkspur(14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl) acetate(1S,2S,3S,4R,5S,6S,8S,12S,13S,16R,19R,20R,21R)-14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.1,.0,.0,.0,.0,)docos-17-en-21-yl acetic acid(1S,2S,3S,4R,5S,6S,8S,12S,13S,16R,19R,20R,21R)-14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docos-17-en-21-yl acetic acid86695-18-3AKOS040734202Aconitan-6-ol, 2,3-didehydro-20-ethyl-1,14,16-trimethoxy-4-methyl-7,8-(methylenebis(oxy))-, acetate (ester), (1alpha,6beta,14alpha,16beta)-

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045573
Tcmid
20711
Pub Chem
101647998163526
Tcmbank
TCMBANKIN045245

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H39NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h8-9,15-23H,7,10-13H2,1-6H3
Mol Wt
489.6090000000003
Mol Log P
2.011000000000001
In Ch Ikey
AARMMVPNMUKXKI-UHFFFAOYSA-N
Tcm Name
展毛翠雀花
Tcm Name2
ZHAN MAO CUI QUE HUA
Mol2 Path
/TCM_database/2007_3d_all/20727.mol2
Reference
660, 2506
Num Hdonors
0
Tcm Name En
Hair Larkspur
Drug Likeness
0.429
Num Hacceptors
8
Isomeric Smiles
CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C
Canonical Smiles
CCN1CC2(C=CC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C
Herb Alias Names
86695-18-3(14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docos-17-en-21-yl) acetateAconitan-6-ol, 2,3-didehydro-20-ethyl-1,14,16-trimethoxy-4-methyl-7,8-(methylenebis(oxy))-, acetate (ester), (1alpha,6beta,14alpha,16beta)-(14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.12,5.01,13.03,8.08,12.016,20)docos-17-en-21-yl) acetate(1S,2S,3S,4R,5S,6S,8S,12S,13S,16R,19R,20R,21R)-14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo(10.7.2.1,.0,.0,.0,.0,)docos-17-en-21-yl acetic acid(1S,2S,3S,4R,5S,6S,8S,12S,13S,16R,19R,20R,21R)-14-Ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.1,.0,.0,.0,.0,]docos-17-en-21-yl acetic acidAKOS040734202
Molecular Weight
489.6 g/mol
Molecular Formula
C27H39NO7
Num Rotatable Bonds
5