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
- 13270
- Core Entity Id
- 17917
- Source Entity Count
- 1
- Preferred Name
- (?)-buxahejramine
- Name En
- Pubchem Id
- 11038573
- Smiles Canonical
- CCC(C)C(C(=O)NC1CCC2=CC3=CCC4(C(CCC4(C3CCC2C1(C)CO)C)C(C)N(C)C)C)O
- Molecular Formula
- C32H54N2O3
- Molecular Weight
- 514.7950
- Inchikey
- OGGNNGIHZJAPJR-VXGLXQHWSA-N
- Inchi
- InChI=1S/C32H54N2O3/c1-9-20(2)28(36)29(37)33-27-13-10-22-18-23-14-16-31(5)24(21(3)34(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,9-13,15-17,19H2,1-8H3,(H,33,37)/t20?,21-,24+,25+,26+,27-,28+,30-,31+,32-/m0/s1
- Isomeric Smiles
- CCC(C)[C@H](C(=O)N[C@H]1CCC2=CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2[C@]1(C)CO)C)[C@H](C)N(C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3260
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Buxahejramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-buxahejramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-buxahejramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(−)-Buxahejramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
多乳头黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO RU TOU HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Papillose Box*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Buxahejramine(−)-Buxahejramine多乳头黄杨DUO RU TOU HUANG YANGPapillose Box*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019165
Npass
NPC4580
Tcmid
2813
Pub Chem
11038573
Tcmbank
TCMBANKIN014561TCMBANKIN029603
Etcm Ingredient
(-)-Buxahejramine
Itcmdb Generated
ITX-INGREDIENT-22E0CC915598ITX-INGREDIENT-AFBADF8612CD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H54N2O3/c1-9-20(2)28(36)29(37)33-27-13-10-22-18-23-14-16-31(5)24(21(3)34(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,9-13,15-17,19H2,1-8H3,(H,33,37)/t20?,21-,24+,25+,26+,27-,28+,30-,31+,32-/m0/s1
Mol Wt
514.7950000000004
Smiles
CCC(C)C(C(=O)NC1CCC2=CC3=CCC4(C(CCC4(C3CCC2C1(C)CO)C)C(C)N(C)C)C)O
Mol Log P
5.326000000000007
In Ch Ikey
OGGNNGIHZJAPJR-VXGLXQHWSA-N
Tcm Name
多乳头黄杨
Tcm Name2
DUO RU TOU HUANG YANG
Mol2 Path
/TCM_database/2007_3d_all/02813.mol2
Reference
5216
Num Hdonors
3
Tcm Name En
Papillose Box*
Drug Likeness
0.43
Num Hacceptors
4
Isomeric Smiles
CCC(C)[C@H](C(=O)N[C@H]1CCC2=CC3=CC[C@@]4([C@H](CC[C@]4([C@@H]3CC[C@H]2[C@]1(C)CO)C)[C@H](C)N(C)C)C)O
Canonical Smiles
CCC(C)C(C(=O)NC1CCC2=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
7
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.382