ITCMDBv1
IngredientID 34915

Terrestrin a

C34H26O8

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Herb: 1Ingredient: 1Target: 4Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
34915
Core Entity Id
41996
Source Entity Count
1
Preferred Name
Terrestrin a
Name En
Pubchem Id
11563133
Smiles Canonical
C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5
Molecular Formula
C34H26O8
Molecular Weight
562.5740
Inchikey
NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Inchi
InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
Isomeric Smiles
C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5
Cas Id
Ob Score
Mol Logp
6.1392
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
8
Drug Likeness
0.1010
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Terrestrin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Terrestrin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Terrestrin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
陆生革菌*
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LU SHENG GE JUN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Terrestrial Thelephore*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,1'-(4,4'',5',6'-Tetrahydroxy[1,1':4',1''-terphenyl]-2',3'-diyl) benzeneacetic acid ester
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1'-(4,4'',5',6'-Tetrahydroxy[1,1':4',1''-terphenyl]-2',3'-diyl) benzeneacetic acid ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
858134-23-3
Role
alias
Source
HERB_v2
Preferred
No
Name
858134-23-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:206839
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:206839
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2012938
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2012938
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00468621
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00468621
Role
alias
Source
HERB_v2
Preferred
No
Name
GTPL8669
Role
alias
Source
itcmdb_public
Preferred
No
Name
GTPL8669
Role
alias
Source
HERB_v2
Preferred
No
Name
NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
Vialinin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Vialinin A
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

陆生革菌*LU SHENG GE JUNTerrestrial Thelephore*1,1'-(4,4'',5',6'-Tetrahydroxy[1,1':4',1''-terphenyl]-2',3'-diyl) benzeneacetic acid ester858134-23-3CHEBI:206839CHEMBL2012938DTXSID00468621GTPL8669NOJUKCRPSUMHQQ-UHFFFAOYSA-NVialinin A[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN045990
Npass
NPC36354
Tcmid
20990
Pub Chem
11563133
Tcmbank
TCMBANKIN047469

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C34H26O8/c35-25-15-11-23(12-16-25)29-31(39)32(40)30(24-13-17-26(36)18-14-24)34(42-28(38)20-22-9-5-2-6-10-22)33(29)41-27(37)19-21-7-3-1-4-8-21/h1-18,35-36,39-40H,19-20H2
Mol Wt
562.5740000000003
Mol Log P
6.139200000000009
In Ch Ikey
NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Tcm Name
陆生革菌*
Tcm Name2
LU SHENG GE JUN
Mol2 Path
/TCM_database/2007_3d_all/21006.mol2
Reference
5276
Num Hdonors
4
Tcm Name En
Terrestrial Thelephore*
Drug Likeness
0.101
Num Hacceptors
8
Isomeric Smiles
C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5
Canonical Smiles
C1=CC=C(C=C1)CC(=O)OC2=C(C(=C(C(=C2C3=CC=C(C=C3)O)O)O)C4=CC=C(C=C4)O)OC(=O)CC5=CC=CC=C5
Herb Alias Names
Vialinin A858134-23-3[3,4-dihydroxy-2,5-bis(4-hydroxyphenyl)-6-(2-phenylacetyl)oxyphenyl] 2-phenylacetate1,1'-(4,4'',5',6'-Tetrahydroxy[1,1':4',1''-terphenyl]-2',3'-diyl) benzeneacetic acid esterGTPL8669CHEMBL2012938DTXSID00468621CHEBI:206839NOJUKCRPSUMHQQ-UHFFFAOYSA-N
Molecular Formula
C34H26O8
Num Rotatable Bonds
8