Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2852
- Core Entity Id
- 6360
- Source Entity Count
- 1
- Preferred Name
- (2s)-7,8,3',4',5'-pentamethoxyflavan
- Name En
- Pubchem Id
- 23730738
- Smiles Canonical
- COC1=C(C2=C(CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)C=C1)OC
- Molecular Formula
- C20H24O6
- Molecular Weight
- 360.4060
- Inchikey
- PAGHIDUEYGMXRM-AWEZNQCLSA-N
- Inchi
- InChI=1S/C20H24O6/c1-21-15-9-7-12-6-8-14(26-18(12)20(15)25-5)13-10-16(22-2)19(24-4)17(11-13)23-3/h7,9-11,14H,6,8H2,1-5H3/t14-/m0/s1
- Isomeric Smiles
- COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)C=C1)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.7959
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-7,8,3',4',5'-Pentamethoxyflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-7,8,3',4',5'-Pentamethoxyflavan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-7,8,3',4',5'-pentamethoxyflavan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-7,8,3',4',5'-pentamethoxyflavan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
牙买加樱桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YA MAI JIA YING TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jamaica Cherry*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-3,4-Dihydro-7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2H-1-benzopyran
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-3,4-Dihydro-7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2H-1-benzopyran
Role
alias
Source
itcmdb_public
Preferred
No
Name
133342-91-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
133342-91-3
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459239
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459239
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101147016
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101147016
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
牙买加樱桃YA MAI JIA YING TAOJamaica Cherry*(2S)-3,4-Dihydro-7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2H-1-benzopyran133342-91-3CHEMBL459239DTXSID101147016
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006785
Npass
NPC31707
Tcmid
16851
Pub Chem
23730738
Tcmbank
TCMBANKIN037279
Etcm Ingredient
(2S)-7,8,3',4',5'-Pentamethoxyflavan
Itcmdb Generated
ITX-INGREDIENT-26014E79AF2E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H24O6/c1-21-15-9-7-12-6-8-14(26-18(12)20(15)25-5)13-10-16(22-2)19(24-4)17(11-13)23-3/h7,9-11,14H,6,8H2,1-5H3/t14-/m0/s1
Mol Wt
360.4060000000001
Mol Log P
3.795900000000002
In Ch Ikey
PAGHIDUEYGMXRM-AWEZNQCLSA-N
Tcm Name
牙买加樱桃
Tcm Name2
YA MAI JIA YING TAO
Mol2 Path
/TCM_database/2007_3d_all/16864.mol2
Reference
3599
Num Hdonors
0
Tcm Name En
Jamaica Cherry*
Drug Likeness
0.781
Num Hacceptors
6
Isomeric Smiles
COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)OC)C=C1)OC
Canonical Smiles
COC1=C(C2=C(CCC(O2)C3=CC(=C(C(=C3)OC)OC)OC)C=C1)OC
Herb Alias Names
CHEMBL459239DTXSID101147016133342-91-3(2S)-3,4-Dihydro-7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2H-1-benzopyran
Molecular Weight
360.160
Molecular Weight
360.4 g/mol
Molecular Formula
C20H24O6
Molecular Formula
C20H24O6
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.308
Quantitative Estimate Of Drug Likeness（Qed）
0.781