Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9320
- Core Entity Id
- 13525
- Source Entity Count
- 1
- Preferred Name
- Abyssinone v-4'-methyl ether
- Name En
- Pubchem Id
- 6548074
- Smiles Canonical
- CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C
- Molecular Formula
- C26H30O5
- Molecular Weight
- 422.5210
- Inchikey
- JHEBMTRMMJXPTM-QHCPKHFHSA-N
- Inchi
- InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1
- Isomeric Smiles
- CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.8303
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Abyssinone V -4'-methyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Abyssinone V-4'-methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Abyssinone v-4'-methyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Abyssinone v-4'-methyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
肯尼亚刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KEN NI YA CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kenya Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
201480-12-8
Role
alias
Source
HERB_v2
Preferred
No
Name
201480-12-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methylabyssinone V
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-O-Methylabyssinone V
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Methylabyssinone V
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Methylabyssinone V
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dihydroxy-4'-methoxy-3',5'-diprenylflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-4'-methoxy-3',5'-diprenylflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Abyssinone V 4'-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Abyssinone V 4'-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470249
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL470249
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701346971
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701346971
Role
alias
Source
itcmdb_public
Preferred
No
Name
abyssinone-V-4''-O-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
abyssinone-V-4''-O-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
cid_15382621
Role
alias
Source
itcmdb_public
Preferred
No
Name
cid_15382621
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Abyssinone V -4'-methyl ether肯尼亚刺桐KEN NI YA CI TONGKenya Coralbean*(2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one201480-12-84'-O-Methylabyssinone V4-Methylabyssinone V5,7-Dihydroxy-4'-methoxy-3',5'-diprenylflavanoneAbyssinone V 4'-methyl etherCHEMBL470249DTXSID701346971abyssinone-V-4''-O-methyl ethercid_15382621
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014291
Npass
NPC17170
Tcmid
55
Pub Chem
6548074
Tcmbank
TCMBANKIN038455
Etcm Ingredient
Abyssinone V -4'-methyl ether
Itcmdb Generated
ITX-INGREDIENT-E905D79F2063
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H30O5/c1-15(2)6-8-17-10-19(11-18(26(17)30-5)9-7-16(3)4)23-14-22(29)25-21(28)12-20(27)13-24(25)31-23/h6-7,10-13,23,27-28H,8-9,14H2,1-5H3/t23-/m0/s1
Mol Wt
422.5210000000001
Mol Log P
5.830300000000006
In Ch Ikey
JHEBMTRMMJXPTM-QHCPKHFHSA-N
Tcm Name
肯尼亚刺桐
Tcm Name2
KEN NI YA CI TONG
Mol2 Path
/TCM_database/2007_3d_all/00055.mol2
Reference
1521, 3879
Num Hdonors
2
Tcm Name En
Kenya Coralbean*
Drug Likeness
0.573
Num Hacceptors
5
Isomeric Smiles
CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)C
Canonical Smiles
CC(=CCC1=CC(=CC(=C1OC)CC=C(C)C)C2CC(=O)C3=C(C=C(C=C3O2)O)O)C
Herb Alias Names
Abyssinone V 4'-methyl ether4-Methylabyssinone V201480-12-84'-O-Methylabyssinone VCHEMBL470249(2S)-5,7-dihydroxy-2-[4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one5,7-Dihydroxy-4'-methoxy-3',5'-diprenylflavanoneabyssinone-V-4''-O-methyl ethercid_15382621DTXSID701346971
Molecular Weight
422.210
Molecular Weight
422.5 g/mol
Molecular Formula
C26H30O5
Molecular Formula
C26H30O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.909
Quantitative Estimate Of Drug Likeness（Qed）
0.573