ITCMDBv1
IngredientID 18199

(epi)afzelechin-(epi)catechin

C30H24O11

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Relationship Network

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Herb: 1Ingredient: 1Target: 3Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18199
Core Entity Id
23405
Source Entity Count
1
Preferred Name
(epi)afzelechin-(epi)catechin
Name En
Pubchem Id
44566353
Smiles Canonical
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC=C(C=C7)O)O
Molecular Formula
C30H24O11
Molecular Weight
560.5110
Inchikey
GVKLXAPXNKDQGB-TXZJYACMSA-N
Inchi
InChI=1S/C30H24O11/c31-14-4-1-12(2-5-14)27-21(37)10-16-18(34)11-23-25(28(16)39-27)26-24-20(36)8-15(32)9-22(24)40-30(41-23,29(26)38)13-3-6-17(33)19(35)7-13/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26+,27+,29+,30-/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC=C(C=C7)O)O
Cas Id
Ob Score
Mol Logp
3.0879
Num H Donors
8
Num H Acceptors
11
Num Rotatable Bonds
2
Drug Likeness
0.1680
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(Epi)Afzelechin-(Epi)Catechin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(epi)afzelechin-(epi)catechin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(epi)afzelechin-(epi)catechin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50428819
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50428819
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL499587
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL499587
Role
alias
Source
itcmdb_public
Preferred
No
Name
GERANIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
GERANIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-catechin-(4-8,2-O-7)afzelechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
epi-catechin-(4-8,2-O-7)afzelechin
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol(1R,5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentolBDBM50428819CHEMBL499587GERANIN Bepi-catechin-(4-8,2-O-7)afzelechin

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN025259
Npass
NPC134911
Tcmid
3665436657
Sym Map
SMIT19990
Pub Chem
44566353
Itcmdb Generated
ITX-INGREDIENT-1712A2637371

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H24O11/c31-14-4-1-12(2-5-14)27-21(37)10-16-18(34)11-23-25(28(16)39-27)26-24-20(36)8-15(32)9-22(24)40-30(41-23,29(26)38)13-3-6-17(33)19(35)7-13/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26+,27+,29+,30-/m0/s1
Mol Wt
560.5110000000003
Mol Log P
3.087900000000005
Version
v2
In Ch Ikey
GVKLXAPXNKDQGB-TXZJYACMSA-N
Suppress
0
Num Hdonors
8
Drug Likeness
0.168
Num Hacceptors
11
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC=C(C=C7)O)O
Canonical Smiles
C1C(C(OC2=C1C(=CC3=C2C4C(C(O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC=C(C=C7)O)O
Herb Alias Names
GERANIN B(1R,5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo(11.7.1.02,11.03,8.015,20)henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol(1R,5R,6S,13S,21R)-13-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentolCHEMBL499587BDBM50428819epi-catechin-(4-8,2-O-7)afzelechin
Molecular Formula
C30H24O11
Num Rotatable Bonds
2