Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18515
- Core Entity Id
- 23757
- Source Entity Count
- 1
- Preferred Name
- Erysenegalensein o
- Name En
- Pubchem Id
- 49768587
- Smiles Canonical
- CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)CC(C(O2)(C)C)O)C
- Molecular Formula
- C25H26O7
- Molecular Weight
- 438.4760
- Inchikey
- VQBGDCHSWUNTQC-IBGZPJMESA-N
- Inchi
- InChI=1S/C25H26O7/c1-12(2)5-7-15-21(29)20-22(30)17(14-8-6-13(26)9-18(14)27)11-31-24(20)16-10-19(28)25(3,4)32-23(15)16/h5-6,8-9,11,19,26-29H,7,10H2,1-4H3/t19-/m0/s1
- Isomeric Smiles
- CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)C[C@@H](C(O2)(C)C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.1599
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erysenegalensein o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erysenegalensein o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
erysenegalensein o
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(9S)-3-(2,4-Dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S)-3-(2,4-Dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(9S)-3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-9,10-dihydropyrano[2,3-h]chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9S)-3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-9,10-dihydropyrano[2,3-h]chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
C25H26O7
Role
alias
Source
HERB_v2
Preferred
No
Name
C25H26O7
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(9S)-3-(2,4-Dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one(9S)-3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-9,10-dihydropyrano[2,3-h]chromen-4-oneC25H26O7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025664
Npass
NPC132892
Tcmid
7318
Tcm Id
4536
Pub Chem
49768587
Tcmbank
TCMBANKIN043409
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H26O7/c1-12(2)5-7-15-21(29)20-22(30)17(14-8-6-13(26)9-18(14)27)11-31-24(20)16-10-19(28)25(3,4)32-23(15)16/h5-6,8-9,11,19,26-29H,7,10H2,1-4H3/t19-/m0/s1
Mol Wt
438.4760000000002
Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)CC(C(O2)(C)C)O)C
Mol Log P
4.159900000000004
In Ch Ikey
VQBGDCHSWUNTQC-IBGZPJMESA-N
Mol2 Path
/TCM_database/2007_3d_all/07319.mol2
Reference
2344
Num Hdonors
4
Drug Likeness
0.453
Num Hacceptors
7
Isomeric Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)C[C@@H](C(O2)(C)C)O)C
Canonical Smiles
CC(=CCC1=C2C(=C3C(=C1O)C(=O)C(=CO3)C4=C(C=C(C=C4)O)O)CC(C(O2)(C)C)O)C
Herb Alias Names
C25H26O7(9S)-3-(2,4-Dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-en-1-yl)-9,10-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one(9S)-3-(2,4-dihydroxyphenyl)-5,9-dihydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-9,10-dihydropyrano[2,3-h]chromen-4-one
Molecular Weight
438.5 g/mol
Molecular Formula
C25H26O7
Molecular Formula
C25H26O7
Num Rotatable Bonds
3