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
- 13291
- Core Entity Id
- 17941
- Source Entity Count
- 1
- Preferred Name
- Buxpiine
- Name En
- Pubchem Id
- 12308806
- Smiles Canonical
- CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C)C)C)O
- Molecular Formula
- C25H39NO2
- Molecular Weight
- 385.5920
- Inchikey
- GNRVDDAXIDKEFJ-VGAWZIALSA-N
- Inchi
- InChI=1S/C25H39NO2/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)27)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)26(5)6/h17-21,28H,1,7-14H2,2-6H3/t17-,18-,19+,20-,21-,22+,23-,24+,25-/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)N(C)C)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4455
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Buxpiine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Buxpiine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Buxpiine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
buxpiine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-(Dimethylamino)-14-hydroxy-12,16-dimethyl-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)-6-(Dimethylamino)-14-hydroxy-12,16-dimethyl-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(dimethylamino)-16-hydroxy-14-methyl-4-methylene-9,19-cyclo-5-pregnan-20-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(dimethylamino)-16-hydroxy-14-methyl-4-methylene-9,19-cyclo-5-pregnan-20-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3296-11-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3296-11-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclomicrobuxine
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclomicrobuxine
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 juveniIe 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)-6-(Dimethylamino)-14-hydroxy-12,16-dimethyl-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone3-(dimethylamino)-16-hydroxy-14-methyl-4-methylene-9,19-cyclo-5-pregnan-20-one3296-11-5Cyclomicrobuxine黄杨木叶HUANG YANG MU YEChinese Box juveniIe Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019185
Npass
NPC30068
Tcmid
2831
Pub Chem
12308806
Tcmbank
TCMBANKIN033365TCMBANKIN055291
Etcm Ingredient
Buxpiine
Itcmdb Generated
ITX-INGREDIENT-6443E345E279ITX-INGREDIENT-3331CC8B17A3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H39NO2/c1-15-17-7-8-20-23(4)13-19(28)21(16(2)27)22(23,3)11-12-25(20)14-24(17,25)10-9-18(15)26(5)6/h17-21,28H,1,7-14H2,2-6H3/t17-,18-,19+,20-,21-,22+,23-,24+,25-/m0/s1
Mol Wt
385.5920000000001
Smiles
CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C)C)C)O
Mol Log P
4.445500000000005
In Ch Ikey
GNRVDDAXIDKEFJ-VGAWZIALSA-N
Tcm Name
黄杨木叶
Tcm Name2
HUANG YANG MU YE
Mol2 Path
/TCM_database/2003_3d_all/1045.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Chinese Box juveniIe Leaf
Drug Likeness
0.714
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)N(C)C)C)C)O
Canonical Smiles
CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C)C)C)O
Herb Alias Names
3296-11-5Cyclomicrobuxine1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-6-(Dimethylamino)-14-hydroxy-12,16-dimethyl-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone3-(dimethylamino)-16-hydroxy-14-methyl-4-methylene-9,19-cyclo-5-pregnan-20-one
Molecular Weight
385.300
Molecular Formula
C25H39NO2
Molecular Formula
C25H39NO2
Molecular Formula
C25H39NO2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.870
Quantitative Estimate Of Drug Likeness（Qed）
0.714