ITCMDBv1
IngredientID 5336

(3s,5r,6s,7r)-5,6-dihydroxy-1,7-bis(4-hydroxy-phenyl)-de-o-methylcentrolobine

C19H22O5

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5336
Core Entity Id
9120
Source Entity Count
1
Preferred Name
(3s,5r,6s,7r)-5,6-dihydroxy-1,7-bis(4-hydroxy-phenyl)-de-o-methylcentrolobine
Name En
Pubchem Id
10687862
Smiles Canonical
C1C(OC(C(C1O)O)C2=CC=C(C=C2)O)CCC3=CC=C(C=C3)O
Molecular Formula
C19H22O5
Molecular Weight
330.3800
Inchikey
RBJGEWFAPDFFEA-ZSYWTGECSA-N
Inchi
InChI=1S/C19H22O5/c20-14-6-1-12(2-7-14)3-10-16-11-17(22)18(23)19(24-16)13-4-8-15(21)9-5-13/h1-2,4-9,16-23H,3,10-11H2/t16-,17+,18-,19+/m0/s1
Isomeric Smiles
C1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C2=CC=C(C=C2)O)CCC3=CC=C(C=C3)O
Cas Id
Ob Score
Mol Logp
2.2824
Num H Donors
4
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.6900
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(3S,5R,6S,7R)-5,6-Dihydroxy-1,7-bis(4-hydroxyphenyl)-de-O-methylcentrolobine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,5r,6s,7r)-5,6-dihydroxy-1,7-bis(4-hydroxy-phenyl)-de-o-methylcentrolobine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,5r,6s,7r)-5,6-dihydroxy-1,7-bis(4-hydroxy-phenyl)-de-o-methylcentrolobine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南草蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN CAO KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Galangal
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,5R,6S,7R)-5,6-Dihydroxy-1,7-bis(4-hydroxyphenyl)-de-O-methylcentrolobine云南草蔻YUN NAN CAO KOUYunnan Galangal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009658
Tcmid
5776
Pub Chem
10687862
Tcmbank
TCMBANKIN029438
Itcmdb Generated
ITX-INGREDIENT-9F4EC0D6123A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C19H22O5/c20-14-6-1-12(2-7-14)3-10-16-11-17(22)18(23)19(24-16)13-4-8-15(21)9-5-13/h1-2,4-9,16-23H,3,10-11H2/t16-,17+,18-,19+/m0/s1
Mol Wt
330.38
Mol Log P
2.2824
In Ch Ikey
RBJGEWFAPDFFEA-ZSYWTGECSA-N
Tcm Name
云南草蔻
Tcm Name2
YUN NAN CAO KOU
Mol2 Path
/TCM_database/2007_3d_all/05777.mol2
Reference
3048
Num Hdonors
4
Tcm Name En
Yunnan Galangal
Drug Likeness
0.69
Num Hacceptors
5
Isomeric Smiles
C1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)C2=CC=C(C=C2)O)CCC3=CC=C(C=C3)O
Canonical Smiles
C1C(OC(C(C1O)O)C2=CC=C(C=C2)O)CCC3=CC=C(C=C3)O
Molecular Formula
C19H22O5
Num Rotatable Bonds
4