ITCMDBv1
IngredientID 21362

Heteroclitin g

C22H24O7

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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: 2Ingredient: 1Target: 6Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21362
Core Entity Id
26932
Source Entity Count
1
Preferred Name
Heteroclitin g
Name En
Pubchem Id
101630513
Smiles Canonical
CC1CC2=CC(=C(C(=O)C23C1(CC4=C3C(=C5C(=C4O)OCO5)OC)C)OC)OC
Molecular Formula
C22H24O7
Molecular Weight
400.4270
Inchikey
ZIWBGKHKHFLTJE-FDTHIAJZSA-N
Inchi
InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)17(26-4)20(24)22(11)15-12(19(23)21(10,22)2)8-14-16(18(15)27-5)29-9-28-14/h7-8,10,19,23H,6,9H2,1-5H3/t10-,19+,21+,22+/m1/s1
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=O)[C@]23[C@@]1([C@H](C4=CC5=C(C(=C34)OC)OCO5)O)C)OC)OC
Cas Id
144027-74-7
Ob Score
27.9698
Mol Logp
2.7683
Num H Donors
1
Num H Acceptors
7
Num Rotatable Bonds
3
Drug Likeness
0.8350
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Heteroclitin G
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Heteroclitin G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heteroclitin g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
异型南五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI XING NAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curious Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo(10.7.0.01,15.02,10.04,8)nonadeca-2,4(8),9,15,17-pentaen-19-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2,4(8),9,15,17-pentaen-19-one
Role
alias
Source
HERB_v2
Preferred
No
Name
144027-74-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
144027-74-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763781
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763781
Role
alias
Source
HERB_v2
Preferred
No
Name
G89145
Role
alias
Source
HERB_v2
Preferred
No
Name
G89145
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-10186
Role
alias
Source
HERB_v2
Preferred
No
Name
TS-10186
Role
alias
Source
itcmdb_public
Preferred
No
Name
heteroclitin g
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

异型南五味子YI XING NAN WU WEI ZICurious Kadsura(1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo(10.7.0.01,15.02,10.04,8)nonadeca-2,4(8),9,15,17-pentaen-19-one(1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2,4(8),9,15,17-pentaen-19-one144027-74-7AKOS040763781G89145TS-10186

Cross References

Trusted external identifiers retained for this final record.

Cas
144027-74-7
Herb
HBIN029215
Npass
NPC42005
Tcmid
9465
Tcmsp
MOL009207
Sym Map
SMIT10371
Pub Chem
101630513154496731
Tcmbank
TCMBANKIN048552

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H24O7/c1-10-6-11-7-13(25-3)17(26-4)20(24)22(11)15-12(19(23)21(10,22)2)8-14-16(18(15)27-5)29-9-28-14/h7-8,10,19,23H,6,9H2,1-5H3/t10-,19+,21+,22+/m1/s1
Mol Wt
400.4270000000002
Cas Id
144027-74-7
Mol Log P
2.768300000000002
Version
v1,v2
In Ch Ikey
ZIWBGKHKHFLTJE-FDTHIAJZSA-N
Ob Score
27.96984127.9698411627.97
Suppress
0
Tcm Name
异型南五味子
Tcm Name2
YI XING NAN WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/09466.mol2
Reference
2436
Num Hdonors
1
Tcm Name En
Curious Kadsura
Drug Likeness
0.835
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1CC2=CC(=C(C(=O)[C@]23[C@@]1([C@H](C4=CC5=C(C(=C34)OC)OCO5)O)C)OC)OC
Molecule Weight
384.46
Canonical Smiles
CC1CC2=CC(=C(C(=O)C23C1(C(C4=CC5=C(C(=C34)OC)OCO5)O)C)OC)OC
Herb Alias Names
144027-74-7(1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo[10.7.0.01,15.02,10.04,8]nonadeca-2,4(8),9,15,17-pentaen-19-one(1S,11S,12R,13R)-11-hydroxy-3,17,18-trimethoxy-12,13-dimethyl-5,7-dioxapentacyclo(10.7.0.01,15.02,10.04,8)nonadeca-2,4(8),9,15,17-pentaen-19-oneAKOS040763781TS-10186G89145
Molecular Weight
400.42
Molecular Formula
C22H24O7
Num Rotatable Bonds
3