ITCMDBv1
IngredientID 35361

Toosendain

C30H38O11

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Relationship Network

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

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Herb: 5Ingredient: 1Reference: 4Target: 6Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35361
Core Entity Id
42494
Source Entity Count
1
Preferred Name
Toosendain
Name En
Pubchem Id
115060
Smiles Canonical
C(C([H])([H])[H])(O[C@@]1([H])C([H])([H])[C@]2([H])C(=C([H])[C@]([H])(O[H])[C@]3(C([H])([H])O[H])[C@@]2(C([H])([H])O[H])C(=O)[C@]([H])(OC(C([H])([H])[H])=O)[C@]4(C([H])([H])[H])[C@]35[C@@]([H])(C([H]) ([H])[C@]4([H])c6c([H])c([H])oc6[H])O5)C(C([H])([H])[H])(C([H])([H])[H])O1)=O
Molecular Formula
C30H38O11
Molecular Weight
574.6230
Inchikey
NAHTXVIXCMUDLF-NBMWPCEXSA-N
Inchi
InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
Cas Id
58812-37-6
Ob Score
10.0470
Mol Logp
1.4661
Num H Donors
3
Num H Acceptors
11
Num Rotatable Bonds
3
Drug Likeness
0.3540
Polar Surface Area
165.0000
Molecular Volume
383.0000
Alogp
-1.0000

Names

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

Name
Toosendain
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Toosendanin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Toosendain
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Toosendain
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Toosendain
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Toosendanin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Toosendanin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Toosendanin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Toosendanin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Toosendanin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
toosendain
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
toosendain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦楝皮; 川楝子; 椿白皮; 川楝皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KU LIAN PI; CHUAN LIAN ZI; KU LIAN PI; CHUN BAI PI; CHUAN LIAN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinaberry-tree Bark; Szechwan Chinaberry Fruit; Chinese Toon Root-bast; Szechwan Chinaberry Bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
58812-37-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
58812-37-6
Role
alias
Source
HERB_v2
Preferred
No
Name
58812-37-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
58812-37-6
Role
alias
Source
TCMBank
Preferred
No
Name
AC-1563
Role
alias
Source
TCMBank
Preferred
No
Name
AC-1563
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-1563
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC-1563
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015965460
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS015965460
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS015965460
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015965460
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025311566
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS025311566
Role
alias
Source
HERB_v2
Preferred
No
Name
AS-56295
Role
alias
Source
HERB_v2
Preferred
No
Name
AS-56295
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:192461
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:192461
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503044
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL503044
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0008285
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0008285
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0263
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0263
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00210564
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00210564
Role
alias
Source
itcmdb_public
Preferred
No
Name
Toosendanin
Role
alias
Source
TCMBank
Preferred
No
Name
Toosendanin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Toosendanin
Role
alias
Source
HERB_v2
Preferred
No
Name
Toosendanin
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-Acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-Acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Toosendanin苦楝皮; 川楝子; 椿白皮; 川楝皮KU LIAN PI; CHUAN LIAN ZI; KU LIAN PI; CHUN BAI PI; CHUAN LIAN PIChinaberry-tree Bark; Szechwan Chinaberry Fruit; Chinese Toon Root-bast; Szechwan Chinaberry Bark58812-37-6AC-1563AKOS015965460AKOS025311566AS-56295CHEBI:192461CHEMBL503044CS-0008285HY-N0263MFCD00210564[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16R,19S,21R)-4-Acetyloxy-6-(furan-3-yl)-12,16,19-trihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-21-yl] acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
58812-37-6
Herb
HBIN046548HBIN046550
Npass
NPC269275
Tcmid
21432
Tcmsp
MOL002044MOL010644
Sym Map
SMIT00375SMIT04359
Tcm Id
1468815423188811888218883188841888518886188872410524106241072410824109241102411124112241132411424115459
Pub Chem
1150601221731921335684871377052591392254001461592701597843522556220453581559851101
Tcmbank
TCMBANKIN005676TCMBANKIN036849TCMBANKIN053557
Etcm Ingredient
Toosendanintoosendain
Itcmdb Generated
ITX-INGREDIENT-161089520370ITX-INGREDIENT-803746DCC029ITX-INGREDIENT-AA4A19956FBE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredientsOther ingredients,QC ingredients
Alog P
-1
In Ch I
InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+/m0/s1InChI=1S/C30H38O11/c1-13(31)39-20-10-19(34)29-12-38-25(36)26(20,3)17(29)9-18(33)28(5)23(29)22(35)24(40-14(2)32)27(4)16(15-6-7-37-11-15)8-21-30(27,28)41-21/h6-7,11,16-21,23-25,33-34,36H,8-10,12H2,1-5H3/t16-,17-,18+,19-,20?,21+,23-,24-,25?,26+,27+,28+,29+,30+/m0/s1
Mol Wt
574.6230000000003574.6230000000005
Cas Id
58812-37-6
Smiles
C(C([H])([H])[H])(O[C@@]1([H])C([H])([H])[C@]2([H])C(=C([H])[C@]([H])(O[H])[C@]3(C([H])([H])O[H])[C@@]2(C([H])([H])O[H])C(=O)[C@]([H])(OC(C([H])([H])[H])=O)[C@]4(C([H])([H])[H])[C@]35[C@@]([H])(C([H]) ([H])[C@]4([H])c6c([H])c([H])oc6[H])O5)C(C([H])([H])[H])(C([H])([H])[H])O1)=OCC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
37 Flag
37
C Count
30
Mol Log P
1.4661
N Count
0
O Count
11
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
NAHTXVIXCMUDLF-NBMWPCEXSA-NNAHTXVIXCMUDLF-RFNFAWMESA-N
Ob Score
10.04710.0473145810.04731510.06510.06514410.06514417
Suppress
0
Tcm Name
苦楝皮; 川楝子; 椿白皮; 川楝皮
Tcm Name2
KU LIAN PI; CHUAN LIAN ZI; KU LIAN PI; CHUN BAI PI; CHUAN LIAN PI
Mol2 Path
/TCM_database/2003_3d_all/8461.mol2/TCM_database/5.理气药(22-22)/川楝子/structure/toosendanin.mol2
Reference
4, 660, 2314, 5501, 5507
Num Hdonors
3
Tcm Name En
Chinaberry-tree Bark; Szechwan Chinaberry Fruit; Chinese Toon Root-bast; Szechwan Chinaberry Bark
Num H Donors
3
Drug Likeness
0.354
Num Hacceptors
11
Isomeric Smiles
CC(=O)O[C@@H]1C[C@@H]([C@@]23CO[C@H]([C@@]1([C@@H]2C[C@H]([C@@]4([C@@H]3C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C)O)OCC(=O)O[C@H]1C(=O)[C@H]2[C@@]([C@@H](C[C@@H]3[C@@]24COC([C@]3(C(C[C@@H]4O)OC(=O)C)C)O)O)([C@]56[C@@]1([C@@H](C[C@H]5O6)C7=COC=C7)C)C
Molecule Weight
558.68574.68
Num H Acceptors
10
Canonical Smiles
CC(=O)OC1CC(C23COC(C1(C2CC(C4(C3C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)OC(=O)C)C)O)C)O)O
Herb Alias Names
Toosendanin58812-37-6AKOS015965460AC-1563
Molecular Weight
574.240
Molecular Volume
383
Molecular Weight
574.62
Molecule Formula
C30H38O11
Molecular Formula
C30H38O11
Molecular Formula
C29H36O11C30H38O11
Molecular Formula
C30H38O11
Num Rotatable Bonds
3
Num Rotatable Bonds
5
Molecular Polar Surface Area
165
Fda Maximum Daily Dose (Fdamdd)
0.9490.978
Quantitative Estimate Of Drug Likeness（Qed）
0.354