IngredientID 13274

Buxaminol e

C26H44N2O

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13274
Core Entity Id: 17921
Source Entity Count: 1
Preferred Name: Buxaminol e
Name En
Pubchem Id: 167012
Smiles Canonical: CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)N
Molecular Formula: C26H44N2O
Molecular Weight: 400.6510
Inchikey: AJPLABZESIJHMG-OTKPAKDNSA-N
Inchi: InChI=1S/C26H44N2O/c1-16(27)23-21(29)15-26(5)20-10-9-19-17(14-18(20)12-13-25(23,26)4)8-11-22(28(6)7)24(19,2)3/h12,14,16,19-23,29H,8-11,13,15,27H2,1-7H3/t16-,19+,20+,21+,22-,23-,25+,26-/m0/s1
Isomeric Smiles: C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)O)N
Cas Id
Ob Score
Mol Logp: 4.7599
Num H Donors: 2
Num H Acceptors: 3
Num Rotatable Bonds: 2
Drug Likeness: 0.7020
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

Buxaminol E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Buxaminol e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Buxaminol e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

buxaminol e

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-aminoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol

Role

alias

Source

HERB_v2

Preferred

Name

(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-aminoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol

Role

alias

Source

itcmdb_public

Preferred

Name

14155-76-1

Role

alias

Source

itcmdb_public

Preferred

Name

14155-76-1

Role

alias

Source

HERB_v2

Preferred

Name

20-Amino-3-(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol

Role

alias

Source

HERB_v2

Preferred

Name

20-Amino-3-(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol

Role

alias

Source

itcmdb_public

Preferred

Name

B(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 20-amino-3-(dimethylamino)-4,4,14-trimethyl-, (3beta,5alpha,16alpha,20S)-

Role

alias

Source

HERB_v2

Preferred

Name

B(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 20-amino-3-(dimethylamino)-4,4,14-trimethyl-, (3beta,5alpha,16alpha,20S)-

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20931120

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID20931120

Role

alias

Source

HERB_v2

Preferred

Name

NS00094269

Role

alias

Source

HERB_v2

Preferred

Name

NS00094269

Role

alias

Source

itcmdb_public

Preferred

Name

黄杨木叶

Role

TCM_name

Source

TCMBank

Preferred

Name

HUANG YANG MU YE

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Box Juvenile Leaf

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-aminoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-ol14155-76-120-Amino-3-(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-olB(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 20-amino-3-(dimethylamino)-4,4,14-trimethyl-, (3beta,5alpha,16alpha,20S)-DTXSID20931120NS00094269黄杨木叶HUANG YANG MU YEChinese Box Juvenile Leaf

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019169

Npass

NPC45559

Tcmid

2817

Pub Chem

167012

Tcmbank

TCMBANKIN026853TCMBANKIN052206

Etcm Ingredient

Buxaminol E

Itcmdb Generated

ITX-INGREDIENT-A7E7A2784225ITX-INGREDIENT-044A371052C3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C26H44N2O/c1-16(27)23-21(29)15-26(5)20-10-9-19-17(14-18(20)12-13-25(23,26)4)8-11-22(28(6)7)24(19,2)3/h12,14,16,19-23,29H,8-11,13,15,27H2,1-7H3/t16-,19+,20+,21+,22-,23-,25+,26-/m0/s1

Mol Wt

400.6510000000002

Smiles

CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)N

Mol Log P

4.759900000000004

In Ch Ikey

AJPLABZESIJHMG-OTKPAKDNSA-N

Tcm Name

黄杨木叶

Tcm Name2

HUANG YANG MU YE

Mol2 Path

/TCM_database/2003_3d_all/1044.mol2

Reference

Num Hdonors

Tcm Name En

Chinese Box Juvenile Leaf

Drug Likeness

0.702

Num Hacceptors

Isomeric Smiles

C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)O)N

Canonical Smiles

CC(C1C(CC2(C1(CC=C3C2CCC4C(=C3)CCC(C4(C)C)N(C)C)C)C)O)N

Herb Alias Names

14155-76-1(6S,8R,11R,12S,14R,15S,16R)-15-[(1S)-1-aminoethyl]-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo[9.7.0.03,8.012,16]octadeca-1(18),2-dien-14-olB(9a)-Homo-19-norpregna-9(11),9a-dien-16-ol, 20-amino-3-(dimethylamino)-4,4,14-trimethyl-, (3beta,5alpha,16alpha,20S)-(6S,8R,11R,12S,14R,15S,16R)-15-((1S)-1-aminoethyl)-6-(dimethylamino)-7,7,12,16-tetramethyltetracyclo(9.7.0.03,8.012,16)octadeca-1(18),2-dien-14-olDTXSID20931120NS0009426920-Amino-3-(dimethylamino)-4,4,14-trimethyl-9,19-cyclo-9,10-secopregna-9(11),10-dien-16-ol

Molecular Weight

400.350

Molecular Weight

400.6 g/mol

Molecular Formula

C26H44N2O

Molecular Formula

C26H44N2O

Molecular Formula

C26H44N2O

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.918

Quantitative Estimate Of Drug Likeness（Qed）

0.702