Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27195
- Core Entity Id
- 33413
- Source Entity Count
- 1
- Preferred Name
- N-benzoylbuxahyrcanine
- Name En
- Pubchem Id
- 11081720
- Smiles Canonical
- CC(C1CCC2(C1(CC=C3C2CCC4C(C(CCC4(C3)O)NC(=O)C5=CC=CC=C5)(C)C)C)C)N(C)C
- Molecular Formula
- C33H50N2O2
- Molecular Weight
- 506.7750
- Inchikey
- QYYVJMYMRMHFOG-CYBVICEPSA-N
- Inchi
- InChI=1S/C33H50N2O2/c1-22(35(6)7)25-16-19-32(5)26-13-14-27-30(2,3)28(34-29(36)23-11-9-8-10-12-23)17-20-33(27,37)21-24(26)15-18-31(25,32)4/h8-12,15,22,25-28,37H,13-14,16-21H2,1-7H3,(H,34,36)/t22-,25+,26+,27-,28-,31+,32-,33-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@](C3)(CC[C@@H](C4(C)C)NC(=O)C5=CC=CC=C5)O)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.4552
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Benzoylbuxahyrcanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-benzoylbuxahyrcanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-benzoylbuxahyrcanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
赫卡尼亚黄杨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE KA NI YA HUANG YANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hyrcanian Box*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
BDBM50250633
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250633
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469289
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469289
Role
alias
Source
HERB_v2
Preferred
No
Name
N-((3S,6S,8S,11R,12S,15S,16R)-15-((1S)-1-(dimethylamino)ethyl)-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo(9.7.0.03,8.012,16)octadec-1(18)-enyl)benzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-((3S,6S,8S,11R,12S,15S,16R)-15-((1S)-1-(dimethylamino)ethyl)-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo(9.7.0.03,8.012,16)octadec-1(18)-enyl)benzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(20S)-3-beta-benzoylamino-20-dimethylaminobux-9(11)-ene-10-alpha-ol]
Role
alias
Source
HERB_v2
Preferred
No
Name
[(20S)-3-beta-benzoylamino-20-dimethylaminobux-9(11)-ene-10-alpha-ol]
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
赫卡尼亚黄杨HE KA NI YA HUANG YANGHyrcanian Box*BDBM50250633CHEMBL469289N-((3S,6S,8S,11R,12S,15S,16R)-15-((1S)-1-(dimethylamino)ethyl)-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo(9.7.0.03,8.012,16)octadec-1(18)-enyl)benzamide[(20S)-3-beta-benzoylamino-20-dimethylaminobux-9(11)-ene-10-alpha-ol]
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036417
Npass
NPC3202
Tcmid
2233
Pub Chem
11081720
Tcmbank
TCMBANKIN044915
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H50N2O2/c1-22(35(6)7)25-16-19-32(5)26-13-14-27-30(2,3)28(34-29(36)23-11-9-8-10-12-23)17-20-33(27,37)21-24(26)15-18-31(25,32)4/h8-12,15,22,25-28,37H,13-14,16-21H2,1-7H3,(H,34,36)/t22-,25+,26+,27-,28-,31+,32-,33-/m0/s1
Mol Wt
506.7750000000002
Mol Log P
6.455200000000008
In Ch Ikey
QYYVJMYMRMHFOG-CYBVICEPSA-N
Tcm Name
赫卡尼亚黄杨
Tcm Name2
HE KA NI YA HUANG YANG
Mol2 Path
/TCM_database/2007_3d_all/02233.mol2
Reference
4694
Num Hdonors
2
Tcm Name En
Hyrcanian Box*
Drug Likeness
0.461
Num Hacceptors
3
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@](C3)(CC[C@@H](C4(C)C)NC(=O)C5=CC=CC=C5)O)C)C)N(C)C
Canonical Smiles
CC(C1CCC2(C1(CC=C3C2CCC4C(C(CCC4(C3)O)NC(=O)C5=CC=CC=C5)(C)C)C)C)N(C)C
Herb Alias Names
CHEMBL469289N-((3S,6S,8S,11R,12S,15S,16R)-15-((1S)-1-(dimethylamino)ethyl)-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo(9.7.0.03,8.012,16)octadec-1(18)-enyl)benzamideN-[(3S,6S,8S,11R,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-3-hydroxy-7,7,12,16-tetramethyl-6-tetracyclo[9.7.0.03,8.012,16]octadec-1(18)-enyl]benzamideBDBM50250633[(20S)-3-beta-benzoylamino-20-dimethylaminobux-9(11)-ene-10-alpha-ol]
Molecular Weight
506.8 g/mol
Molecular Formula
C33H50N2O2
Num Rotatable Bonds
4