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
- 13292
- Core Entity Id
- 17942
- Source Entity Count
- 1
- Preferred Name
- Buxtauine
- Name En
- Pubchem Id
- 12305373
- Smiles Canonical
- CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O
- Molecular Formula
- C24H37NO2
- Molecular Weight
- 371.5650
- Inchikey
- KTASKRCJBXZGMH-WMYNZDBHSA-N
- Inchi
- InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1
- Isomeric Smiles
- CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1033
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Buxtauine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Buxtauine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Buxtauine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
buxtauine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
16alpha-Hydroxy-14-methyl-3beta-methylamino-4-methylene-9,19-cyclo-5alpha-pregnan-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
16alpha-Hydroxy-14-methyl-3beta-methylamino-4-methylene-9,19-cyclo-5alpha-pregnan-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4236-73-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4236-73-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS037514576
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037514576
Role
alias
Source
HERB_v2
Preferred
No
Name
Buxtamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Buxtamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Buxtauin M (Buxtamine)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Buxtauin M (Buxtamine)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3391816
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3391816
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094270
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094270
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q-100472
Role
alias
Source
HERB_v2
Preferred
No
Name
Q-100472
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄杨木叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG YANG MU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Box Juvenile Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone16alpha-Hydroxy-14-methyl-3beta-methylamino-4-methylene-9,19-cyclo-5alpha-pregnan-20-one4236-73-1AKOS037514576BuxtamineBuxtauin M (Buxtamine)CHEMBL3391816NS00094270Q-100472黄杨木叶HUANG YANG MU YEChinese Box Juvenile Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019186
Npass
NPC244982
Tcmid
2832
Pub Chem
12305373
Tcmbank
TCMBANKIN035538TCMBANKIN052207
Etcm Ingredient
Buxtauine
Itcmdb Generated
ITX-INGREDIENT-D82890F74938ITX-INGREDIENT-CC7AB4023925
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1
Mol Wt
371.5650000000001
Smiles
CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O
Mol Log P
4.103300000000004
In Ch Ikey
KTASKRCJBXZGMH-WMYNZDBHSA-N
Tcm Name
黄杨木叶
Tcm Name2
HUANG YANG MU YE
Mol2 Path
/TCM_database/2003_3d_all/1046.mol2
Reference
6, 660
Num Hdonors
2
Tcm Name En
Chinese Box Juvenile Leaf
Drug Likeness
0.719
Num Hacceptors
3
Isomeric Smiles
CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O
Canonical Smiles
CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O
Herb Alias Names
Buxtamine4236-73-11-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone16alpha-Hydroxy-14-methyl-3beta-methylamino-4-methylene-9,19-cyclo-5alpha-pregnan-20-oneBuxtauin M (Buxtamine)CHEMBL3391816AKOS037514576NS00094270Q-100472
Molecular Weight
371.280
Molecular Weight
371.6 g/mol
Molecular Formula
C24H37NO2
Molecular Formula
C24H37NO2
Molecular Formula
C24H37NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.919
Quantitative Estimate Of Drug Likeness（Qed）
0.719