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
- 26645
- Core Entity Id
- 32806
- Source Entity Count
- 1
- Preferred Name
- Morelensin
- Name En
- Pubchem Id
- 320372
- Smiles Canonical
- COC1=C(C=C(C=C1)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O)OC
- Molecular Formula
- C21H20O6
- Molecular Weight
- 368.3850
- Inchikey
- MKWAWTRNIPHOLB-SVIJTADQSA-N
- Inchi
- InChI=1S/C21H20O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3/t13-,19+,20-/m0/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 2.9097
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Morelensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Morelensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morelensin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Morelensin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
峨参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Woodland Beakchervil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Morelensin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Morelensin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,5aR,8aR)-5-(3,4-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,5aR,8aR)-5-(3,4-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5'-Demethoxydeoxypodophyllotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
5'-Demethoxydeoxypodophyllotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
63700-40-3
Role
alias
Source
HERB_v2
Preferred
No
Name
63700-40-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10551
Role
alias
Source
HERB_v2
Preferred
No
Name
C10551
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:1959
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:1959
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10313219
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10313219
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 267715
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 267715
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
峨参E SHENWoodland Beakchervil(-)-Morelensin(5R,5aR,8aR)-5-(3,4-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one5'-Demethoxydeoxypodophyllotoxin63700-40-3C10551CHEBI:1959DTXSID10313219NSC 267715
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035739
Npass
NPC276814
Tcmid
149582764
Pub Chem
320372
Tcmbank
TCMBANKIN014449
Etcm Ingredient
Morelensin
Itcmdb Generated
ITX-INGREDIENT-84CE77250DD3ITX-INGREDIENT-CA3A1CAF4567
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H20O6/c1-23-15-4-3-11(6-16(15)24-2)19-14-8-18-17(26-10-27-18)7-12(14)5-13-9-25-21(22)20(13)19/h3-4,6-8,13,19-20H,5,9-10H2,1-2H3/t13-,19+,20-/m0/s1
Mol Wt
368.3850000000002
Mol Log P
2.909700000000002
In Ch Ikey
MKWAWTRNIPHOLB-SVIJTADQSA-N
Tcm Name
峨参
Tcm Name2
E SHEN
Mol2 Path
/TCM_database/2007_3d_all/14966.mol2
Reference
5499
Num Hdonors
0
Tcm Name En
Woodland Beakchervil
Drug Likeness
0.777
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C(C=C1)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O)OC
Canonical Smiles
COC1=C(C=C(C=C1)C2C3C(CC4=CC5=C(C=C24)OCO5)COC3=O)OC
Herb Alias Names
5'-Demethoxydeoxypodophyllotoxin63700-40-3NSC 267715(5R,5aR,8aR)-5-(3,4-dimethoxyphenyl)-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one(-)-MorelensinC10551CHEBI:1959DTXSID10313219NSC267715
Molecular Weight
368.130
Molecular Formula
C21H20O6
Molecular Formula
C21H20O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.923
Quantitative Estimate Of Drug Likeness（Qed）
0.777