ITCMDBv1
IngredientID 33165

Sesquiterpene

C30H34O13

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: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33165
Core Entity Id
40056
Source Entity Count
1
Preferred Name
Sesquiterpene
Name En
Pubchem Id
6473767
Smiles Canonical
CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
Molecular Formula
C30H34O13
Molecular Weight
602.5890
Inchikey
VJKUPQSHOVKBCO-AHMKVGDJSA-N
Inchi
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7-,8-,9-,13-,14-,15+;6-,7+,8-,9-,10-,13-,14-,15+/m11/s1
Isomeric Smiles
CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
Cas Id
Ob Score
5.8550
Mol Logp
-0.9292
Num H Donors
3
Num H Acceptors
13
Num Rotatable Bonds
2
Drug Likeness
0.1520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Sesquiterpene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sesquiterpene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesquiterpene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sesquiterpene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sesquiterpene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
124-87-8
Role
alias
Source
HERB_v2
Preferred
No
Name
124-87-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506977
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL506977
Role
alias
Source
HERB_v2
Preferred
No
Name
Cocculin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cocculin
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7045605
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID7045605
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lopac0_000916
Role
alias
Source
HERB_v2
Preferred
No
Name
Lopac0_000916
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS001423995
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS001423995
Role
alias
Source
itcmdb_public
Preferred
No
Name
PICROTOXIN
Role
alias
Source
HERB_v2
Preferred
No
Name
PICROTOXIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrotin - Picrotoxinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrotin - Picrotoxinin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL28587
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL28587
Role
alias
Source
itcmdb_public
Preferred
No
Name
VJKUPQSHOVKBCO-AHMKVGDJSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
VJKUPQSHOVKBCO-AHMKVGDJSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
quercetin-3-7-O-diglucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Picrotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
picrotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caswell No. 663A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cocculus
Role
alias
Source
HERB_v2
Preferred
No
Name
Coques du levant
Role
alias
Source
itcmdb_public
Preferred
No
Name
Coques du levant [French]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indian berry
Role
alias
Source
HERB_v2
Preferred
No
Name
Oriental berry
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrotox
Role
alias
Source
itcmdb_public
Preferred
No
Name
Picrotoxinum
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

124-87-8CHEMBL506977CocculinDTXSID7045605Lopac0_000916MLS001423995PICROTOXINPicrotin - PicrotoxininSCHEMBL28587VJKUPQSHOVKBCO-AHMKVGDJSA-Nquercetin-3-7-O-diglucosideCaswell No. 663ACocculusCoques du levantCoques du levant [French]Indian berryOriental berryPicrotoxPicrotoxinum

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN043821HBIN039903
Npass
NPC266061
Tcmsp
MOL002728
Sym Map
SMIT04918
Tcm Id
11061110621746
Pub Chem
647376713170448131304
Tcmbank
TCMBANKIN026002TCMBANKIN000075

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7-,8-,9-,13-,14-,15+;6-,7+,8-,9-,10-,13-,14-,15+/m11/s1
Mol Wt
602.5890000000003
Smiles
CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
Mol Log P
-0.9291999999999967
Version
v1,v2
In Ch Ikey
VJKUPQSHOVKBCO-AHMKVGDJSA-N
Ob Score
5.8555.8551365.855136174
Suppress
0
Num Hdonors
3
Drug Likeness
0.152
Num Hacceptors
13
Isomeric Smiles
CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
Molecule Weight
626.57
Canonical Smiles
CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O
Herb Alias Names
PICROTOXIN124-87-8Picrotin - PicrotoxininCocculinDTXSID7045605Lopac0_000916SCHEMBL28587MLS001423995CHEMBL506977VJKUPQSHOVKBCO-AHMKVGDJSA-N
Molecular Weight
602.6 g/mol
Molecular Formula
C30H34O13
Molecular Formula
C30H34O13
Num Rotatable Bonds
2