Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35119
- Core Entity Id
- 42221
- Source Entity Count
- 1
- Preferred Name
- Thalrugosidine
- Name En
- Pubchem Id
- 430835
- Smiles Canonical
- CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC
- Molecular Formula
- C38H42N2O7
- Molecular Weight
- 638.7610
- Inchikey
- NVIHKJYGMWNYEP-VMPREFPWSA-N
- Inchi
- InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
- Isomeric Smiles
- CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC
- Cas Id
- 33954-34-6
- Ob Score
- 8.2220
- Mol Logp
- 6.8680
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalrugosidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Thalrugosidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalrugosidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalrugosidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalrugosidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
33954-34-6
Role
alias
Source
HERB_v2
Preferred
No
Name
33954-34-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
33954-34-6
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040762426
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040762426
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL507858
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL507858
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL507858
Role
alias
Source
itcmdb_public
Preferred
No
Name
thalrugosidine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol33954-34-6AKOS040762426CHEMBL507858
Cross References
Trusted external identifiers retained for this final record.
Cas
33954-34-6
Herb
HBIN046229
Npass
NPC229373
Tcmid
21253
Tcmsp
MOL008830
Sym Map
SMIT10051SMIT17932
Tcm Id
24030506
Pub Chem
4308355321920
Tcmbank
TCMBANKIN008902
Etcm Ingredient
Thalrugosidine
Itcmdb Generated
ITX-INGREDIENT-40B639BFA6B7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1
Mol Wt
638.7610000000004
Cas Id
33954-34-6
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC
Mol Log P
6.86800000000001
Version
v1,v2
In Ch Ikey
NVIHKJYGMWNYEP-VMPREFPWSA-N
Ob Score
8.2228.2220099888.22201
Suppress
1
Num Hdonors
1
Drug Likeness
0.258
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC
Molecule Weight
638.82
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)OC
Herb Alias Names
33954-34-6(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-ol(3S,22S)-10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo(28.2.2.114,18.124,28.03,8.07,12.022,36)hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaen-15-olCHEMBL507858AKOS040762426
Molecular Weight
638.300
Molecular Weight
638.75
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Molecular Formula
C38H42N2O7
Num Rotatable Bonds
4
Link Ingredient Id
10051.0
Fda Maximum Daily Dose (Fdamdd)
0.954
Quantitative Estimate Of Drug Likeness（Qed）
0.258