Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16725
- Core Entity Id
- 21760
- Source Entity Count
- 1
- Preferred Name
- De-o-methyltenuicausine
- Name En
- Pubchem Id
- 102155642
- Smiles Canonical
- CCC12CC(N3C4=CC=CC=C4C5=C3C1N(CC5)CC=C2)C6=C(C=C7C(=C6)C89CCN1C8C(CC(=C9N7)C(=O)OC)(C=CC1)CC)O
- Molecular Formula
- C40H44N4O3
- Molecular Weight
- 628.8170
- Inchikey
- XHINMKYMJPJTSG-JLURGJHJSA-N
- Inchi
- InChI=1S/C40H44N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-11,13-14,20-21,31,35,37,41,45H,4-5,12,15-19,22-23H2,1-3H3/t31?,35-,37-,38+,39-,40-/m0/s1
- Isomeric Smiles
- CC[C@@]12CC(N3C4=CC=CC=C4C5=C3[C@@H]1N(CC5)CC=C2)C6=CC7=C(C=C6O)NC8=C(C[C@@]9(C=CCN1[C@@H]9[C@@]78CC1)CC)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.7400
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2470
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
De-o-methyltenuicausine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
De-o-methyltenuicausine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
de-o-methyltenuicausine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川山橙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN SHAN CHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hemsley Melodinus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川山橙CHUAN SHAN CHENGHemsley Melodinus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023344
Tcmid
5098
Pub Chem
102155642
Tcmbank
TCMBANKIN018015TCMBANKIN060745
Itcmdb Generated
ITX-INGREDIENT-E5E188A1923F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H44N4O3/c1-4-38-13-8-16-42-18-12-25-24-10-6-7-11-30(24)44(33(25)35(38)42)31(23-38)26-20-28-29(21-32(26)45)41-34-27(36(46)47-3)22-39(5-2)14-9-17-43-19-15-40(28,34)37(39)43/h6-11,13-14,20-21,31,35,37,41,45H,4-5,12,15-19,22-23H2,1-3H3/t31?,35-,37-,38+,39-,40-/m0/s1
Mol Wt
628.817
Smiles
CCC12CC(N3C4=CC=CC=C4C5=C3C1N(CC5)CC=C2)C6=C(C=C7C(=C6)C89CCN1C8C(CC(=C9N7)C(=O)OC)(C=CC1)CC)O
Mol Log P
6.740000000000008
In Ch Ikey
XHINMKYMJPJTSG-JLURGJHJSA-N
Tcm Name
川山橙
Tcm Name2
CHUAN SHAN CHENG
Mol2 Path
/TCM_database/2007_3d_all/05099.mol2
Reference
412
Num Hdonors
2
Tcm Name En
Hemsley Melodinus
Drug Likeness
0.247
Num Hacceptors
7
Isomeric Smiles
CC[C@@]12CC(N3C4=CC=CC=C4C5=C3[C@@H]1N(CC5)CC=C2)C6=CC7=C(C=C6O)NC8=C(C[C@@]9(C=CCN1[C@@H]9[C@@]78CC1)CC)C(=O)OC
Canonical Smiles
CCC12CC(N3C4=CC=CC=C4C5=C3C1N(CC5)CC=C2)C6=CC7=C(C=C6O)NC8=C(CC9(C=CCN1C9C78CC1)CC)C(=O)OC
Molecular Formula
C40H44N4O3
Molecular Formula
C40H44N4O3
Num Rotatable Bonds
4