ITCMDBv1
IngredientID 14538

Cinnamtannin d1

C45H36O18

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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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Ingredient: 1Reference: 1Target: 9Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14538
Core Entity Id
19324
Source Entity Count
1
Preferred Name
Cinnamtannin d1
Name En
Pubchem Id
46173958
Smiles Canonical
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Molecular Formula
C45H36O18
Molecular Weight
864.7650
Inchikey
BYSRPHRKESMCPO-HMQYECKYSA-N
Inchi
InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Cas Id
97233-06-2
Ob Score
Mol Logp
4.2424
Num H Donors
14
Num H Acceptors
18
Num Rotatable Bonds
4
Drug Likeness
0.1100
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cinnamtannin d1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cinnamtannin d1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cinnamtannin d1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
97233-06-2
Role
alias
Source
HERB_v2
Preferred
No
Name
97233-06-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17632
Role
alias
Source
HERB_v2
Preferred
No
Name
C17632
Role
alias
Source
itcmdb_public
Preferred
No
Name
C45H36O18
Role
alias
Source
HERB_v2
Preferred
No
Name
C45H36O18
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69305
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:69305
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1213876
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1213876
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamtannin D-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cinnamtannin D-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901098102
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901098102
Role
alias
Source
HERB_v2
Preferred
No
Name
Epicatechin(2b->7,4b->8)epicatechin(4b->8)catechin
Role
alias
Source
HERB_v2
Preferred
No
Name
Epicatechin(2b->7,4b->8)epicatechin(4b->8)catechin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20789227
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20789227
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

97233-06-2C17632C45H36O18CHEBI:69305CHEMBL1213876Cinnamtannin D-1DTXSID901098102Epicatechin(2b->7,4b->8)epicatechin(4b->8)catechinSCHEMBL20789227

Cross References

Trusted external identifiers retained for this final record.

Cas
97233-06-2
Herb
HBIN020675
Npass
NPC147743
Tcm Id
5661
Pub Chem
46173958
Tcmbank
TCMBANKIN000091

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2/t30-,37-,38+,39+,40+,41+,44+,45-/m0/s1
Mol Wt
864.7650000000008
Cas Id
97233-06-2
Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Mol Log P
4.242400000000016
In Ch Ikey
BYSRPHRKESMCPO-HMQYECKYSA-N
Num Hdonors
14
Drug Likeness
0.11
Num Hacceptors
18
Isomeric Smiles
C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC5=C4[C@@H]6[C@H]([C@](O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Canonical Smiles
C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=CC(=CC(=C67)O)O)C8=CC(=C(C=C8)O)O)O)O)C9=CC(=C(C=C9)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
Herb Alias Names
Cinnamtannin D-197233-06-2CHEBI:69305C45H36O18CHEMBL1213876SCHEMBL20789227DTXSID901098102C17632Epicatechin(2b->7,4b->8)epicatechin(4b->8)catechin
Molecular Weight
864.76
Molecular Formula
C45H36O18
Molecular Formula
C45H36O18
Num Rotatable Bonds
4