ITCMDBv1
IngredientID 6828

(5 ar,6r,9r,9 ar)-4-cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran

C26H30O5

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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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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6828
Core Entity Id
10769
Source Entity Count
1
Preferred Name
(5 ar,6r,9r,9 ar)-4-cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran
Name En
Pubchem Id
10047873
Smiles Canonical
CC(C)C1CCC(C2C1C3=C(C=C(C(=C3O2)C(=O)C=CC4=CC=CC=C4)O)OC)(C)O
Molecular Formula
C26H30O5
Molecular Weight
422.5210
Inchikey
QNFHIVKGSJTPDD-XUUFYWMYSA-N
Inchi
InChI=1S/C26H30O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-11,14-15,17,21,25,28-29H,12-13H2,1-4H3/b11-10+/t17-,21+,25-,26-/m1/s1
Isomeric Smiles
CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1C3=C(C=C(C(=C3O2)C(=O)/C=C/C4=CC=CC=C4)O)OC)(C)O
Cas Id
Ob Score
Mol Logp
4.9585
Num H Donors
2
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.5260
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(5 ar,6r,9r,9 ar)-4-cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5 ar,6r,9r,9 ar)-4-cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5 ar,6r,9r,9 ar)-4-cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5Ar,6R,9R,9Ar)-4-Cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(5ar,6r,9r,9ar)-4-cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2228684
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2228684
Role
alias
Source
itcmdb_public
Preferred
No
Name
钓樟根皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAO ZHANG GEN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Largeleaf Spicebush Root-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(5Ar,6R,9R,9Ar)-4-Cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuranSCHEMBL2228684钓樟根皮DIAO ZHANG GEN PILargeleaf Spicebush Root-bark

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011443
Tcmid
307853702
Pub Chem
10047873
Tcmbank
TCMBANKIN030947TCMBANKIN053390
Etcm Ingredient
(5Ar,6R,9R,9Ar)-4-Cinnamoyl-3,6-dihydroxy-1-methoxy-6-methyl-9-(1-methylethyl)-5a,6,7,8,9a-hexahydro-dibenzofuran
Itcmdb Generated
ITX-INGREDIENT-801FC5E12303ITX-INGREDIENT-704D1898A6A5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H30O5/c1-15(2)17-12-13-26(3,29)25-21(17)23-20(30-4)14-19(28)22(24(23)31-25)18(27)11-10-16-8-6-5-7-9-16/h5-11,14-15,17,21,25,28-29H,12-13H2,1-4H3/b11-10+/t17-,21+,25-,26-/m1/s1
Mol Wt
422.5210000000001
Smiles
CC(C)C1CCC(C2C1C3=C(C=C(C(=C3O2)C(=O)C=CC4=CC=CC=C4)O)OC)(C)O
Mol Log P
4.958500000000008
In Ch Ikey
QNFHIVKGSJTPDD-XUUFYWMYSA-N
Tcm Name
钓樟根皮
Tcm Name2
DIAO ZHANG GEN PI
Mol2 Path
/TCM_database/2003_3d_all/1435.mol2
Reference
1024
Num Hdonors
2
Tcm Name En
Largeleaf Spicebush Root-bark
Drug Likeness
0.526
Num Hacceptors
5
Isomeric Smiles
CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1C3=C(C=C(C(=C3O2)C(=O)/C=C/C4=CC=CC=C4)O)OC)(C)O
Canonical Smiles
CC(C)C1CCC(C2C1C3=C(C=C(C(=C3O2)C(=O)C=CC4=CC=CC=C4)O)OC)(C)O
Herb Alias Names
SCHEMBL2228684
Molecular Weight
422.210
Molecular Formula
C26H30O5
Molecular Formula
C26H30O5
Molecular Formula
C26H30O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.129
Quantitative Estimate Of Drug Likeness（Qed）
0.526