ITCMDBv1
IngredientID 27942

Norstaminol a

C37H42O12

Back to Browse

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
27942
Core Entity Id
34244
Source Entity Count
1
Preferred Name
Norstaminol a
Name En
Pubchem Id
11765116
Smiles Canonical
CC(=O)OC1C(C(C2CC3C4(O3)C(C2(C1OC(=O)C5=CC=CC=C5)C)C(C6C(COC6(O4)C)O)OC(=O)C7=CC=CC=C7)(C)C)OC(=O)C
Molecular Formula
C37H42O12
Molecular Weight
678.7310
Inchikey
BNVISAOEFRYBOH-UPAQOOKSSA-N
Inchi
InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36-,37+/m1/s1
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@@H]3[C@]4([C@@H]2[C@@H]([C@@H]5[C@@H](CO[C@@]5(O4)C)O)OC(=O)C6=CC=CC=C6)O3)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C7=CC=CC=C7
Cas Id
Ob Score
Mol Logp
3.8320
Num H Donors
1
Num H Acceptors
12
Num Rotatable Bonds
6
Drug Likeness
0.2680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Norstaminol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norstaminol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
norstaminol a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo(9.7.0.01,3.05,10.013,17)octadecan-12-yl) benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
250345-38-1
Role
alias
Source
HERB_v2
Preferred
No
Name
250345-38-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17R)-7,8-Diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
norstaminol-A
Role
alias
Source
HERB_v2
Preferred
No
Name
norstaminol-A
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo(9.7.0.01,3.05,10.013,17)octadecan-12-yl) benzoate250345-38-1[(1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17R)-7,8-Diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoatenorstaminol-A

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037382
Npass
NPC249657
Tcmid
15786
Pub Chem
11765116
Tcmbank
TCMBANKIN046660

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C37H42O12/c1-19(38)44-28-30(45-20(2)39)34(3,4)24-17-25-37(48-25)29(35(24,5)31(28)47-33(42)22-15-11-8-12-16-22)27(26-23(40)18-43-36(26,6)49-37)46-32(41)21-13-9-7-10-14-21/h7-16,23-31,40H,17-18H2,1-6H3/t23-,24+,25-,26+,27-,28+,29-,30-,31+,35+,36-,37+/m1/s1
Mol Wt
678.7310000000002
Smiles
CC(=O)OC1C(C(C2CC3C4(O3)C(C2(C1OC(=O)C5=CC=CC=C5)C)C(C6C(COC6(O4)C)O)OC(=O)C7=CC=CC=C7)(C)C)OC(=O)C
Mol Log P
3.832000000000002
In Ch Ikey
BNVISAOEFRYBOH-UPAQOOKSSA-N
Mol2 Path
/TCM_database/2007_3d_all/15795.mol2
Reference
4322
Num Hdonors
1
Drug Likeness
0.268
Num Hacceptors
12
Isomeric Smiles
CC(=O)O[C@@H]1[C@@H]([C@]2([C@@H](C[C@@H]3[C@]4([C@@H]2[C@@H]([C@@H]5[C@@H](CO[C@@]5(O4)C)O)OC(=O)C6=CC=CC=C6)O3)C([C@@H]1OC(=O)C)(C)C)C)OC(=O)C7=CC=CC=C7
Canonical Smiles
CC(=O)OC1C(C(C2CC3C4(O3)C(C2(C1OC(=O)C5=CC=CC=C5)C)C(C6C(COC6(O4)C)O)OC(=O)C7=CC=CC=C7)(C)C)OC(=O)C
Herb Alias Names
[(1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17R)-7,8-Diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo[9.7.0.01,3.05,10.013,17]octadecan-12-yl] benzoatenorstaminol-A((1R,3R,5S,7S,8S,9R,10S,11S,12S,13S,14S,17R)-7,8-diacetyloxy-9-benzoyloxy-14-hydroxy-6,6,10,17-tetramethyl-2,16,18-trioxapentacyclo(9.7.0.01,3.05,10.013,17)octadecan-12-yl) benzoate250345-38-1
Molecular Weight
678.7 g/mol
Molecular Formula
C37H42O12
Molecular Formula
C37H42O12
Num Rotatable Bonds
6