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
- 13282
- Core Entity Id
- 17931
- Source Entity Count
- 1
- Preferred Name
- Buxifoliadine b
- Name En
- Pubchem Id
- 10385900
- Smiles Canonical
- CC(C)C=CC1=C(C(=C2C(=C1O)C(=O)C3=C(N2)C(=CC=C3)O)CC=C(C)C)OC
- Molecular Formula
- C24H27NO4
- Molecular Weight
- 393.4830
- Inchikey
- WMXNOZZYTNVDSC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H27NO4/c1-13(2)9-11-16-21-19(22(27)15-7-6-8-18(26)20(15)25-21)23(28)17(24(16)29-5)12-10-14(3)4/h6-10,26,28H,11-12H2,1-5H3,(H,25,27)
- Isomeric Smiles
- CC(=CCC1=C2C(=C(C(=C1OC)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1185
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Buxifoliadine B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Buxifoliadine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Buxifoliadine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
buxifoliadine b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
263007-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
263007-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763236
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763236
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
263007-66-5AKOS040763236
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019176
Npass
NPC474366
Tcmid
2824
Pub Chem
1038590044567163
Tcmbank
TCMBANKIN049662
Etcm Ingredient
Buxifoliadine B
Itcmdb Generated
ITX-INGREDIENT-AF20FF966DDD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H27NO4/c1-13(2)9-11-16-21-19(22(27)15-7-6-8-18(26)20(15)25-21)23(28)17(24(16)29-5)12-10-14(3)4/h6-10,26,28H,11-12H2,1-5H3,(H,25,27)
Mol Wt
393.4830000000001
Smiles
CC(C)C=CC1=C(C(=C2C(=C1O)C(=O)C3=C(N2)C(=CC=C3)O)CC=C(C)C)OC
Mol Log P
5.118500000000006
In Ch Ikey
WMXNOZZYTNVDSC-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02824.mol2
Reference
3075
Num Hdonors
3
Drug Likeness
0.415
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C2C(=C(C(=C1OC)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)C
Canonical Smiles
CC(=CCC1=C2C(=C(C(=C1OC)CC=C(C)C)O)C(=O)C3=C(N2)C(=CC=C3)O)C
Herb Alias Names
263007-66-5AKOS040763236
Molecular Weight
393.190
Molecular Weight
393.5 g/mol
Molecular Formula
C24H27NO4
Molecular Formula
C24H27NO4
Molecular Formula
C24H27NO4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.484
Quantitative Estimate Of Drug Likeness（Qed）
0.407