Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10096
- Core Entity Id
- 14388
- Source Entity Count
- 1
- Preferred Name
- Alkannin angelate
- Name En
- Pubchem Id
- 71587240
- Smiles Canonical
- CC=C(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Molecular Formula
- C21H22O6
- Molecular Weight
- 370.4010
- Inchikey
- ZGQONWTUIANWFM-AVHYGJPMSA-N
- Inchi
- InChI=1S/C21H22O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h5-8,10,17,22-23H,9H2,1-4H3/b12-5-/t17-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.6375
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alkannin Angelate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alkannin angelate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alkannin angelate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alkannin angelate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alkannin angelate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-BUTENOIC ACID, 2-METHYL-, (1S)-1-(1,4-DIHYDRO-5,8-DIHYDROXY-1,4-DIOXO-2-NAPHTHALENYL)-4-METHYL-3-PENTEN-1-YL ESTER, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTENOIC ACID, 2-METHYL-, (1S)-1-(1,4-DIHYDRO-5,8-DIHYDROXY-1,4-DIOXO-2-NAPHTHALENYL)-4-METHYL-3-PENTEN-1-YL ESTER, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
69175-72-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
69175-72-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AD71CY9O13
Role
alias
Source
itcmdb_public
Preferred
No
Name
AD71CY9O13
Role
alias
Source
HERB_v2
Preferred
No
Name
Angelylalkannin
Role
alias
Source
HERB_v2
Preferred
No
Name
Angelylalkannin
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10141711
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID10141711
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90219220
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90219220
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-AD71CY9O13
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-AD71CY9O13
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) (Z)-2-methylbut-2-enoate2-BUTENOIC ACID, 2-METHYL-, (1S)-1-(1,4-DIHYDRO-5,8-DIHYDROXY-1,4-DIOXO-2-NAPHTHALENYL)-4-METHYL-3-PENTEN-1-YL ESTER, (2Z)-69175-72-0AD71CY9O13AngelylalkanninDTXCID10141711DTXSID90219220UNII-AD71CY9O13[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-2-methylbut-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015181
Npass
NPC37080
Tcmid
910
Sym Map
SMIT14236
Pub Chem
71587240
Tcmbank
TCMBANKIN010749
Etcm Ingredient
Alkannin angelate
Itcmdb Generated
ITX-INGREDIENT-AC9756C9388F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H22O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h5-8,10,17,22-23H,9H2,1-4H3/b12-5-/t17-/m0/s1
Mol Wt
370.4010000000001
Smiles
CC=C(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Mol Log P
3.637500000000004
Version
v1,v2
In Ch Ikey
ZGQONWTUIANWFM-AVHYGJPMSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.355
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Canonical Smiles
CC=C(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
Herb Alias Names
AngelylalkanninUNII-AD71CY9O13AD71CY9O1369175-72-0DTXSID90219220[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (Z)-2-methylbut-2-enoate2-BUTENOIC ACID, 2-METHYL-, (1S)-1-(1,4-DIHYDRO-5,8-DIHYDROXY-1,4-DIOXO-2-NAPHTHALENYL)-4-METHYL-3-PENTEN-1-YL ESTER, (2Z)-((1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) (Z)-2-methylbut-2-enoateDTXCID10141711
Molecular Weight
370.140
Molecule Formula
C21H22O6
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Molecular Formula
C21H22O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.933
Quantitative Estimate Of Drug Likeness（Qed）
0.208