Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6733
- Core Entity Id
- 10663
- Source Entity Count
- 1
- Preferred Name
- 58092-24-3
- Name En
- Pubchem Id
- 181168
- Smiles Canonical
- CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC
- Molecular Formula
- C37H40N2O6
- Molecular Weight
- 608.7350
- Inchikey
- KHNITWQNJMUVRC-KYJUHHDHSA-N
- Inchi
- InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC
- Cas Id
- 58092-24-3
- Ob Score
- 25.2087
- Mol Logp
- 6.8594
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
58092-24-3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
58092-24-3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
58092-24-3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-Thalictine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(12S,25S)-4,5,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo(23.6.2.214,17.119,23.03,8.07,12.029,33)hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(12S,25S)-4,5,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo(23.6.2.214,17.119,23.03,8.07,12.029,33)hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-8,9,13-(1,3)Butadien(1)yl(4)ylidene-4,6:15,18-dietheno-20,24-metheno-10H-pyrido(2,3-t)(1,13,6)dioxaazacyclotricosin-21-ol, 2,3,11,12,13,14,25,25a-octahydro-31,32,33-trimethoxy-1,12-dimethyl-, (13S,25aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-8,9,13-(1,3)Butadien(1)yl(4)ylidene-4,6:15,18-dietheno-20,24-metheno-10H-pyrido(2,3-t)(1,13,6)dioxaazacyclotricosin-21-ol, 2,3,11,12,13,14,25,25a-octahydro-31,32,33-trimethoxy-1,12-dimethyl-, (13S,25aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID00129306
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID00129306
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70206815
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70206815
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalictine
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalman-12-ol, 6,6',7'-trimethoxy-2,2'-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalman-12-ol, 6,6',7'-trimethoxy-2,2'-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Thalictine(12S,25S)-4,5,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo(23.6.2.214,17.119,23.03,8.07,12.029,33)hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol1H-8,9,13-(1,3)Butadien(1)yl(4)ylidene-4,6:15,18-dietheno-20,24-metheno-10H-pyrido(2,3-t)(1,13,6)dioxaazacyclotricosin-21-ol, 2,3,11,12,13,14,25,25a-octahydro-31,32,33-trimethoxy-1,12-dimethyl-, (13S,25aS)-DTXCID00129306DTXSID70206815ThalictineThalman-12-ol, 6,6',7'-trimethoxy-2,2'-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
58092-24-3
Herb
HBIN011329
Npass
NPC105574
Tcmid
21232
Tcmsp
MOL008809
Sym Map
SMIT10032
Pub Chem
181168
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1
Mol Wt
608.7350000000004
Cas Id
58092-24-3
Mol Log P
6.859400000000009
Version
v1,v2
In Ch Ikey
KHNITWQNJMUVRC-KYJUHHDHSA-N
Ob Score
25.2086738925.209
Suppress
0
Num Hdonors
1
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC
Molecule Weight
608.79
Canonical Smiles
CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC
Herb Alias Names
Thalictine(-)-ThalictineDTXSID70206815Thalman-12-ol, 6,6',7'-trimethoxy-2,2'-dimethyl-(12S,25S)-4,5,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo(23.6.2.214,17.119,23.03,8.07,12.029,33)hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-ol(12S,25S)-4,5,31-trimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaen-20-olDTXCID001293061H-8,9,13-(1,3)Butadien(1)yl(4)ylidene-4,6:15,18-dietheno-20,24-metheno-10H-pyrido(2,3-t)(1,13,6)dioxaazacyclotricosin-21-ol, 2,3,11,12,13,14,25,25a-octahydro-31,32,33-trimethoxy-1,12-dimethyl-, (13S,25aS)-1H-8,9,13-(1,3)Butadien(1)yl(4)ylidene-4,6:15,18-dietheno-20,24-metheno-10H-pyrido(2,3-t)(1,13,6)dioxaazacyclotricosin-21-ol, 2,3,11,12,13,14,25,25a-octahydro-31,32,33-trimethoxy-1,12-dimethyl-, (13S,25aS)-
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3