ITCMDBv1
IngredientID 11234

Archangelicin

C24H26O7

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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: 7Ingredient: 1Target: 12Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
11234
Core Entity Id
15653
Source Entity Count
1
Preferred Name
Archangelicin
Name En
Pubchem Id
133562226
Smiles Canonical
CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C
Molecular Formula
C24H26O7
Molecular Weight
426.4650
Inchikey
RVGGCRQPGKFZDS-AKRYRNCVSA-N
Inchi
InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C
Cas Id
Ob Score
Mol Logp
4.3925
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
5
Drug Likeness
0.3980
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Archangelicin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Archangelicin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Archangelicin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Archangelicin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
archangelicin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-BUTENOIC ACID, 2-METHYL-, (8S,9R)-8,9-DIHYDRO-8-(1-METHYL-1-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-BUTENOIC ACID, 2-METHYL-, (8S,9R)-8,9-DIHYDRO-8-(1-METHYL-1-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 8,9-dihydro-8-(1-methyl-1-((2-methyl-1-oxo-2-butenyl)oxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-(8alpha(Z),9alpha(Z)))-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Butenoic acid, 2-methyl-, 8,9-dihydro-8-(1-methyl-1-((2-methyl-1-oxo-2-butenyl)oxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-(8alpha(Z),9alpha(Z)))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2607-56-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
2607-56-9
Role
alias
Source
HERB_v2
Preferred
No
Name
903ARG2Y81
Role
alias
Source
itcmdb_public
Preferred
No
Name
903ARG2Y81
Role
alias
Source
HERB_v2
Preferred
No
Name
Archangelicine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Archangelicine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2808
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574899
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574899
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156245
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156245
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-903ARG2Y81
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-903ARG2Y81
Role
alias
Source
HERB_v2
Preferred
No
Name
[(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-methyl-1-[(9R)-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (E)-2-methylbut-2-enoate
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-BUTENOIC ACID, 2-METHYL-, (8S,9R)-8,9-DIHYDRO-8-(1-METHYL-1-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER, (2Z)-2-Butenoic acid, 2-methyl-, 8,9-dihydro-8-(1-methyl-1-((2-methyl-1-oxo-2-butenyl)oxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-(8alpha(Z),9alpha(Z)))-2607-56-9903ARG2Y81ArchangelicineCHEBI:2808MLS000574899SMR000156245UNII-903ARG2Y81[(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate[1-methyl-1-[(9R)-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (E)-2-methylbut-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN016605
Tcmid
1619
Sym Map
SMIT01274
Tcm Id
6709
Pub Chem
13356222630837735281371645020372734291
Tcmbank
TCMBANKIN036415
Etcm Ingredient
Archangelicin
Itcmdb Generated
ITX-INGREDIENT-42063C2BBF9C

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C24H26O7/c1-7-13(3)22(26)30-20-18-16(11-9-15-10-12-17(25)29-19(15)18)28-21(20)24(5,6)31-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21+/m1/s1
Mol Wt
426.4650000000002
Smiles
CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C
Mol Log P
4.392500000000004
Version
v1,v2
In Ch Ikey
RVGGCRQPGKFZDS-AKRYRNCVSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.398
Num Hacceptors
7
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1[C@H](OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)/C(=C\C)/C
Canonical Smiles
CC=C(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C(=CC)C
Herb Alias Names
Archangelicine2607-56-9UNII-903ARG2Y81903ARG2Y81MLS000574899[(8S,9R)-8-[2-[(Z)-2-methylbut-2-enoyl]oxypropan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl-, 8,9-dihydro-8-(1-methyl-1-((2-methyl-1-oxo-2-butenyl)oxy)ethyl)-2-oxo-2H-furo(2,3-h)-1-benzopyran-9-yl ester, (8S-(8alpha(Z),9alpha(Z)))-SMR0001562452-BUTENOIC ACID, 2-METHYL-, (8S,9R)-8,9-DIHYDRO-8-(1-METHYL-1-(((2Z)-2-METHYL-1-OXO-2-BUTEN-1-YL)OXY)ETHYL)-2-OXO-2H-FURO(2,3-H)-1-BENZOPYRAN-9-YL ESTER, (2Z)-
Molecular Weight
426.170
Molecular Weight
426.5 g/mol
Molecule Formula
C24H26O7
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Molecular Formula
C24H26O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.388
Quantitative Estimate Of Drug Likeness（Qed）
0.398