Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13931
- Core Entity Id
- 18653
- Source Entity Count
- 1
- Preferred Name
- Catheduline e2
- Name En
- Pubchem Id
- 442517
- Smiles Canonical
- CC1CC(C(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C
- Molecular Formula
- C38H40N2O11
- Molecular Weight
- 700.7410
- Inchikey
- JNJVNIAUYUVQJX-VIUWVPTDSA-N
- Inchi
- InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5417
- Num H Donors
- 0
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Catheduline E2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Catheduline e2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Catheduline e2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
catheduline e2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
61231-06-9
Role
alias
Source
HERB_v2
Preferred
No
Name
61231-06-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CZW
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CZW
Role
alias
Source
HERB_v2
Preferred
No
Name
C09935
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09935
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3471
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3471
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331858
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70331858
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106096
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106096
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,4S,5R,6S,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4S,5R,6S,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
61231-06-9AC1L9CZWC09935CHEBI:3471DTXSID70331858Q27106096[(1S,2R,4S,5R,6S,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019961
Npass
NPC281879
Tcmid
3326
Pub Chem
442517
Tcmbank
TCMBANKIN049173
Etcm Ingredient
Catheduline E2
Itcmdb Generated
ITX-INGREDIENT-E8BE05EDAF0D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1
Mol Wt
700.7410000000002
Smiles
CC1CC(C(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C
Mol Log P
4.541700000000004
In Ch Ikey
JNJVNIAUYUVQJX-VIUWVPTDSA-N
Mol2 Path
/TCM_database/2007_3d_all/03326.mol2
Reference
658
Num Hdonors
0
Drug Likeness
0.226
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13C[C@@H]([C@H]([C@@H]2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C
Canonical Smiles
CC1CC(C(C2(C13CC(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C(O3)(C)C)COC(=O)C6=CN=CC=C6)OC(=O)C)OC(=O)C
Herb Alias Names
61231-06-9C09935[(1S,2R,4S,5R,6S,7R,8R,9S)-4,5-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-8-(pyridine-3-carbonyloxy)-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl pyridine-3-carboxylateAC1L9CZWCHEBI:3471DTXSID70331858Q27106096
Molecular Weight
700.260
Molecular Weight
700.7 g/mol
Molecular Formula
C38H40N2O11
Molecular Formula
C38H40N2O11
Molecular Formula
C38H40N2O11
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.047
Quantitative Estimate Of Drug Likeness（Qed）
0.226