Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11221
- Core Entity Id
- 15637
- Source Entity Count
- 1
- Preferred Name
- Arboreumine
- Name En
- Pubchem Id
- 5323511
- Smiles Canonical
- CC(C=CC(=CC(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)C=C(C)C=CC(C)O)C)O
- Molecular Formula
- C25H40N2O5
- Molecular Weight
- 448.6040
- Inchikey
- QWDUIMTWTQIEFM-GXLIRYJSSA-N
- Inchi
- InChI=1S/C25H40N2O5/c1-17(9-11-19(3)28)13-21(30)26-15-24(5,6)23(32)25(7,8)16-27-22(31)14-18(2)10-12-20(4)29/h9-14,19-20,28-29H,15-16H2,1-8H3,(H,26,30)(H,27,31)/b11-9+,12-10+,17-13+,18-14+/t19-,20+
- Isomeric Smiles
- C[C@@H](O)/C=C/C(=C/C(=O)NCC(C(=O)C(CNC(=O)/C=C(/C=C/[C@@H](O)C)\C)(C)C)(C)C)/C
- Cas Id
- Ob Score
- Mol Logp
- 2.6069
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arboreumine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arboreumine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arboreumine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016591
Npass
NPC57649
Tcmid
1612
Pub Chem
5323511
Tcmbank
TCMBANKIN038892
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H40N2O5/c1-17(9-11-19(3)28)13-21(30)26-15-24(5,6)23(32)25(7,8)16-27-22(31)14-18(2)10-12-20(4)29/h9-14,19-20,28-29H,15-16H2,1-8H3,(H,26,30)(H,27,31)/b11-9+,12-10+,17-13+,18-14+/t19-,20+
Mol Wt
448.6040000000002
Smiles
CC(C=CC(=CC(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)C=C(C)C=CC(C)O)C)O
Mol Log P
2.6069
In Ch Ikey
QWDUIMTWTQIEFM-GXLIRYJSSA-N
Mol2 Path
/TCM_database/2007_3d_all/01612.mol2
Reference
2016
Num Hdonors
4
Drug Likeness
0.271
Num Hacceptors
5
Isomeric Smiles
C[C@@H](O)/C=C/C(=C/C(=O)NCC(C(=O)C(CNC(=O)/C=C(/C=C/[C@@H](O)C)\C)(C)C)(C)C)/C
Canonical Smiles
CC(C=CC(=CC(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)C=C(C)C=CC(C)O)C)O
Molecular Formula
C25H40N2O5
Molecular Formula
C25H40N2O5
Num Rotatable Bonds
12