Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35060
- Core Entity Id
- 42155
- Source Entity Count
- 1
- Preferred Name
- Thalicberine
- Name En
- Pubchem Id
- 200148
- Smiles Canonical
- CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C=C7O3)OC)OC)O)OC
- Molecular Formula
- C37H40N2O6
- Molecular Weight
- 608.7350
- Inchikey
- LHHQCRRWQAFSJM-VMPREFPWSA-N
- Inchi
- InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-32(41-3)20-27(24)28(38)16-22-6-9-25(10-7-22)44-31-18-23(8-11-30(31)40)17-29-36-26(13-15-39(29)2)37(43-5)35(42-4)21-34(36)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC3=C(C=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)O)OC
- Cas Id
- 602-83-5
- Ob Score
- 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
Thalicberine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalicberine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalicberine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
thalicberine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo(27.2.2.17,11.113,17.123,27.03,8.021,35)hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Dimethyl-6,7,7'-trimethoxythalicberan-12-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,2'-Dimethyl-6,7,7'-trimethoxythalicberan-12-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
602-83-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
602-83-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50131439
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50131439
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00208948
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00208948
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalicberin
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalicberin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo(27.2.2.17,11.113,17.123,27.03,8.021,35)hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol2,2'-Dimethyl-6,7,7'-trimethoxythalicberan-12-ol602-83-5DTXCID50131439DTXSID00208948Thalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-Thalicberin
Cross References
Trusted external identifiers retained for this final record.
Cas
602-83-5
Herb
HBIN046167
Tcmid
21224
Tcm Id
521
Pub Chem
200148
Tcmbank
TCMBANKIN022011
Etcm Ingredient
Thalicberine
Itcmdb Generated
ITX-INGREDIENT-E970404611A1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-32(41-3)20-27(24)28(38)16-22-6-9-25(10-7-22)44-31-18-23(8-11-30(31)40)17-29-36-26(13-15-39(29)2)37(43-5)35(42-4)21-34(36)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
Mol Wt
608.7350000000004
Cas Id
602-83-5
Smiles
CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C=C7O3)OC)OC)O)OC
Mol Log P
6.859400000000009
In Ch Ikey
LHHQCRRWQAFSJM-VMPREFPWSA-N
Num Hdonors
1
Drug Likeness
0.271
Num Hacceptors
8
Isomeric Smiles
CN1CCC2=CC3=C(C=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)O)OC
Canonical Smiles
CN1CCC2=CC3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(CCN6C)C(=C(C=C7O3)OC)OC)O)OC
Herb Alias Names
ThalicberinThalicberan-12-ol, 2,2'-dimethyl-6,7,7'-trimethoxy-2,2'-Dimethyl-6,7,7'-trimethoxythalicberan-12-ol602-83-5DTXSID00208948(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo(27.2.2.17,11.113,17.123,27.03,8.021,35)hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-olDTXCID50131439
Molecular Weight
608.290
Molecular Weight
608.72
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Molecular Formula
C37H40N2O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.271