ITCMDBv1
IngredientID 21324

Hernandezine

C39H44N2O7

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Herb: 12Ingredient: 1Target: 7Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21324
Core Entity Id
26890
Source Entity Count
1
Preferred Name
Hernandezine
Name En
Pubchem Id
72343
Smiles Canonical
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
Molecular Formula
C39H44N2O7
Molecular Weight
652.7880
Inchikey
FUZMQNZACIFDBL-KYJUHHDHSA-N
Inchi
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
Cas Id
6681-13-6
Ob Score
25.7087
Mol Logp
7.1710
Num H Donors
0
Num H Acceptors
9
Num Rotatable Bonds
5
Drug Likeness
0.2230
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hernandezine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hernandezine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hernandezine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hernandezine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hernandezine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(+)-Hernandezine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Hernandezine
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Hernandezine
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-, (4aS,16aS)-
Role
alias
Source
TCMBank
Preferred
No
Name
6681-13-6
Role
alias
Source
TCMBank
Preferred
No
Name
6681-13-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6681-13-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
A)-5,6,6',7,12-pentamethoxy-2,2'-dimethylberbaman
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2HVY
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L7KX5
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS003051
Role
alias
Source
TCMBank
Preferred
No
Name
Berbaman, 5,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1beta)-
Role
alias
Source
TCMBank
Preferred
No
Name
Berbaman,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1.beta.)-
Role
alias
Source
TCMBank
Preferred
No
Name
C09461
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5677
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5677
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504936
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL504936
Role
alias
Source
HERB_v2
Preferred
No
Name
HPH24MXX7G
Role
alias
Source
HERB_v2
Preferred
No
Name
HPH24MXX7G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hernandezine (7CI, 8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-626650
Role
alias
Source
TCMBank
Preferred
No
Name
NSC626650
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC626650
Role
alias
Source
itcmdb_public
Preferred
No
Name
STOCK1N-30412
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-HPH24MXX7G
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HPH24MXX7G
Role
alias
Source
itcmdb_public
Preferred
No
Name
pentamethoxy(dimethyl)[?]
Role
alias
Source
HERB_v2
Preferred
No
Name
pentamethoxy(dimethyl)[?]
Role
alias
Source
itcmdb_public
Preferred
No
Name
小果唐松草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO GUO TANG SONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallfruit Meadowrue
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Hernandezine(1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaene16H-1,24:6,9-Dietheno-11,15-metheno-2H-pyrido[2',3':17,18][1,11]dioxacycloeicosino[2,3,4-ij]isoquinoline, 3,4,4a,5,16a,17,18,19-octahydro-12,20,21,22,26-pentamethoxy-4,17-dimethyl-, (4aS,16aS)-6681-13-6A)-5,6,6',7,12-pentamethoxy-2,2'-dimethylberbamanAC1L2HVYAC1L7KX5AIDS003051Berbaman, 5,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1beta)-Berbaman,6,6',7,12-pentamethoxy-2,2'-dimethyl-, (1.beta.)-C09461CHEBI:5677CHEMBL504936HPH24MXX7GHernandezine (7CI, 8CI)NSC-626650NSC626650STOCK1N-30412UNII-HPH24MXX7Gpentamethoxy(dimethyl)[?]小果唐松草XIAO GUO TANG SONG CAOSmallfruit Meadowrue

Cross References

Trusted external identifiers retained for this final record.

Cas
6681-13-6
Herb
HBIN029168
Tcmid
9440
Tcmsp
MOL008789
Sym Map
SMIT10012SMIT15736
Tcm Id
1966119662
Pub Chem
72343
Tcmbank
TCMBANKIN026198TCMBANKIN054696
Etcm Ingredient
Hernandezine
Itcmdb Generated
ITX-INGREDIENT-634844D8A022ITX-INGREDIENT-6A26AE5AE3AA

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
Mol Wt
652.7880000000004
Cas Id
6681-13-6
Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
Mol Log P
7.171000000000009
Version
v1,v2
In Ch Ikey
FUZMQNZACIFDBL-KYJUHHDHSA-N
Ob Score
25.70869325.7086931125.709
Suppress
1
Tcm Name
小果唐松草
Tcm Name2
XIAO GUO TANG SONG CAO
Mol2 Path
/TCM_database/2003_3d_all/3804.mol2
Reference
6, 658, 660, 5508
Num Hdonors
0
Tcm Name En
Smallfruit Meadowrue
Drug Likeness
0.223
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
Molecule Weight
652.85
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C(=C7O3)OC)OC)OC)OC)OC
Herb Alias Names
6681-13-6(+)-HernandezineCHEBI:5677HPH24MXX7G(1S,14S)-9,19,20,21,25-pentamethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18(33),19,21,24,26,31-dodecaenepentamethoxy(dimethyl)[?]NSC626650UNII-HPH24MXX7GCHEMBL504936
Molecular Weight
652.310
Molecular Weight
652.78
Molecule Formula
C39H44N2O7
Molecular Formula
C39H44N2O7
Molecular Formula
C39H44N2O7
Molecular Formula
C39H44N2O7
Num Rotatable Bonds
5
Link Ingredient Id
10012.0
Fda Maximum Daily Dose (Fdamdd)
0.961
Quantitative Estimate Of Drug Likeness（Qed）
0.223