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
- 13271
- Core Entity Id
- 17918
- Source Entity Count
- 1
- Preferred Name
- (?)-buxakarachiamine
- Name En
- Pubchem Id
- 10962325
- Smiles Canonical
- CC(C)C(C(=O)N(C)C1CCC2=CC3=CCC4(C(CCC4(C3CCC2C1(C)CO)C)C(C)N(C)C)C)O
- Molecular Formula
- C32H54N2O3
- Molecular Weight
- 514.7950
- Inchikey
- WQUVNLRFMHVSNA-UVUDXZQLSA-N
- Inchi
- InChI=1S/C32H54N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h14,18,20-21,24-28,35-36H,10-13,15-17,19H2,1-9H3/t21-,24+,25+,26+,27-,28-,30-,31+,32-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H]([C@@]4(C)CO)N(C)C(=O)[C@H](C(C)C)O)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.2781
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Buxakarachiamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-buxakarachiamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(?)-buxakarachiamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-buxakarachiamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(-)-Buxakarachiamine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019166
Npass
NPC253213
Tcmid
2814
Pub Chem
10962325
Tcmbank
TCMBANKIN014317
Etcm Ingredient
(-)-Buxakarachiamine
Itcmdb Generated
ITX-INGREDIENT-3ADFD3AAC697
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H54N2O3/c1-20(2)28(36)29(37)34(9)27-13-10-22-18-23-14-16-31(5)24(21(3)33(7)8)15-17-32(31,6)26(23)12-11-25(22)30(27,4)19-35/h14,18,20-21,24-28,35-36H,10-13,15-17,19H2,1-9H3/t21-,24+,25+,26+,27-,28-,30-,31+,32-/m0/s1
Mol Wt
514.7950000000003
Smiles
CC(C)C(C(=O)N(C)C1CCC2=CC3=CCC4(C(CCC4(C3CCC2C1(C)CO)C)C(C)N(C)C)C)O
Mol Log P
5.278100000000006
In Ch Ikey
WQUVNLRFMHVSNA-UVUDXZQLSA-N
Num Hdonors
2
Drug Likeness
0.506
Num Hacceptors
4
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H]([C@@]4(C)CO)N(C)C(=O)[C@H](C(C)C)O)C)C)N(C)C
Canonical Smiles
CC(C)C(C(=O)N(C)C1CCC2=CC3=CCC4(C(CCC4(C3CCC2C1(C)CO)C)C(C)N(C)C)C)O
Molecular Weight
514.410
Molecular Weight
514.8 g/mol
Molecular Formula
C32H54N2O3
Molecular Formula
C32H54N2O3
Molecular Formula
C32H54N2O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.905
Quantitative Estimate Of Drug Likeness（Qed）
0.453