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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33055
- Core Entity Id
- 39934
- Source Entity Count
- 1
- Preferred Name
- Semperviraminol
- Name En
- Pubchem Id
- 102377070
- Smiles Canonical
- CC(C1CCC2(C1(CCC3C2CC(C4C(=CC(C(C4(C)C)NC(=O)C5=CC=CC=C5)O)C3)OC(=O)C)C)C)N(C)C
- Molecular Formula
- C35H52N2O4
- Molecular Weight
- 564.8110
- Inchikey
- DMWFVSJPHMUFEL-NYTMBKBPSA-N
- Inchi
- InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4C(=C[C@H]([C@@H](C4(C)C)NC(=O)C5=CC=CC=C5)O)C3)OC(=O)C)C)C)N(C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.8527
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Semperviraminol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Semperviraminol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Semperviraminol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
semperviraminol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-((1S)-1-(dimethylamino)ethyl)-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo(9.7.0.03,8.012,16)octadec-3-enyl) acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
((1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-((1S)-1-(dimethylamino)ethyl)-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo(9.7.0.03,8.012,16)octadec-3-enyl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
231628-55-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
231628-55-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL501137
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL501137
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-((1S)-1-(dimethylamino)ethyl)-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo(9.7.0.03,8.012,16)octadec-3-enyl) acetate231628-55-0CHEMBL501137
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043674
Tcmid
19681
Pub Chem
10237707010840694
Tcmbank
TCMBANKIN044978
Etcm Ingredient
Semperviraminol
Itcmdb Generated
ITX-INGREDIENT-867CF35094B4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1
Mol Wt
564.8110000000001
Smiles
CC(C1CCC2(C1(CCC3C2CC(C4C(=CC(C(C4(C)C)NC(=O)C5=CC=CC=C5)O)C3)OC(=O)C)C)C)N(C)C
Mol Log P
5.852700000000006
In Ch Ikey
DMWFVSJPHMUFEL-NYTMBKBPSA-N
Mol2 Path
/TCM_database/2007_3d_all/19696.mol2
Reference
5216
Num Hdonors
2
Drug Likeness
0.346
Num Hacceptors
5
Isomeric Smiles
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4C(=C[C@H]([C@@H](C4(C)C)NC(=O)C5=CC=CC=C5)O)C3)OC(=O)C)C)C)N(C)C
Canonical Smiles
CC(C1CCC2(C1(CCC3C2CC(C4C(=CC(C(C4(C)C)NC(=O)C5=CC=CC=C5)O)C3)OC(=O)C)C)C)N(C)C
Herb Alias Names
((1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-((1S)-1-(dimethylamino)ethyl)-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo(9.7.0.03,8.012,16)octadec-3-enyl) acetate[(1R,5R,6R,8R,9S,11R,12S,15S,16R)-6-benzamido-15-[(1S)-1-(dimethylamino)ethyl]-5-hydroxy-7,7,12,16-tetramethyl-9-tetracyclo[9.7.0.03,8.012,16]octadec-3-enyl] acetateCHEMBL501137231628-55-0
Molecular Weight
564.390
Molecular Weight
564.8 g/mol
Molecular Formula
C35H52N2O4
Molecular Formula
C35H52N2O4
Molecular Formula
C35H52N2O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.893
Quantitative Estimate Of Drug Likeness（Qed）
0.346