ITCMDBv1
IngredientID 22202

Interiotherin c

C30H36O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
22202
Core Entity Id
27861
Source Entity Count
1
Preferred Name
Interiotherin c
Name En
Pubchem Id
10099233
Smiles Canonical
CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
Molecular Formula
C30H36O10
Molecular Weight
556.6080
Inchikey
HIGLJZHMTBHEQS-HWZXAUMYSA-N
Inchi
InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
Cas Id
Ob Score
Mol Logp
5.5572
Num H Donors
0
Num H Acceptors
10
Num Rotatable Bonds
7
Drug Likeness
0.3180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Interiotherin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Interiotherin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Interiotherin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
interiotherin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((8R,9S,10R,11R)-11-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,6S,7R,8R)-8-(acetyloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo(3',4')cycloocta(1',2':4,5)benzo(1,2-d)(1,3)dioxol-5-yl (2Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,6S,7R,8R)-8-(acetyloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (5R,6S,7R,8R,13aS)-8-(acetyloxy)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, (5R,6S,7R,8R,13aS)-8-(acetyloxy)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ylester, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
460090-65-7
Role
alias
Source
HERB_v2
Preferred
No
Name
460090-65-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67455
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67455
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL488100
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL488100
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8R,9S,10R,11R)-11-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((8R,9S,10R,11R)-11-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) (Z)-2-methylbut-2-enoate(5R,6S,7R,8R)-8-(acetyloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo(3',4')cycloocta(1',2':4,5)benzo(1,2-d)(1,3)dioxol-5-yl (2Z)-2-methylbut-2-enoate(5R,6S,7R,8R)-8-(acetyloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, (5R,6S,7R,8R,13aS)-8-(acetyloxy)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2Z)-2-Butenoic acid, 2-methyl-, (5R,6S,7R,8R,13aS)-8-(acetyloxy)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ylester, (2Z)-460090-65-7CHEBI:67455CHEMBL488100[(8R,9S,10R,11R)-11-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN030224
Npass
NPC198129
Tcmid
11102
Pub Chem
10099233
Tcmbank
TCMBANKIN040875
Etcm Ingredient
Interiotherin C
Itcmdb Generated
ITX-INGREDIENT-32894770E56C

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10-/t15-,16+,24-,25-/m1/s1
Mol Wt
556.6080000000003
Smiles
CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
Mol Log P
5.557200000000004
In Ch Ikey
HIGLJZHMTBHEQS-HWZXAUMYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11105.mol2
Reference
4644
Num Hdonors
0
Drug Likeness
0.318
Num Hacceptors
10
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
Canonical Smiles
CC=C(C)C(=O)OC1C(C(C(C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C
Herb Alias Names
460090-65-7CHEBI:67455[(8R,9S,10R,11R)-11-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, (5R,6S,7R,8R,13aS)-8-(acetyloxy)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-yl ester, (2Z)-(5R,6S,7R,8R)-8-(acetyloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, (5R,6S,7R,8R,13aS)-8-(acetyloxy)-5,6,7,8-tetrahydro-1,2,3,13-tetramethoxy-6,7-dimethylbenzo(3,4)cycloocta(1,2-f)(1,3)benzodioxol-5-ylester, (2Z)-((8R,9S,10R,11R)-11-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl) (Z)-2-methylbut-2-enoate(5R,6S,7R,8R)-8-(acetyloxy)-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo(3',4')cycloocta(1',2':4,5)benzo(1,2-d)(1,3)dioxol-5-yl (2Z)-2-methylbut-2-enoateCHEMBL488100
Molecular Weight
556.230
Molecular Weight
556.6 g/mol
Molecular Formula
C30H36O10
Molecular Formula
C30H36O10
Molecular Formula
C30H36O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.046
Quantitative Estimate Of Drug Likeness（Qed）
0.318