Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26625
- Core Entity Id
- 32784
- Source Entity Count
- 1
- Preferred Name
- Moracenin c
- Name En
- Pubchem Id
- 5319884
- Smiles Canonical
- CC1=CC(C(C(C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O
- Molecular Formula
- C45H44O11
- Molecular Weight
- 760.8360
- Inchikey
- UUPCIQMERCEMQB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3
- Isomeric Smiles
- CC1=CC(C(C(C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O
- Cas Id
- 76069-36-8
- Ob Score
- 3.0117
- Mol Logp
- 8.7280
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.0620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Moracenin C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Moracenin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moracenin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
moracenin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
moracenin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
SCHEMBL16362653
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL16362653
Role
alias
Source
itcmdb_public
Preferred
No
Name
moracenin c
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL16362653
Cross References
Trusted external identifiers retained for this final record.
Cas
76069-36-8
Herb
HBIN035713
Npass
NPC276854
Tcmid
14943
Tcmsp
MOL012711
Sym Map
SMIT13445
Pub Chem
5319884
Tcmbank
TCMBANKIN031098
Etcm Ingredient
moracenin C
Itcmdb Generated
ITX-INGREDIENT-A19085A33C05
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C45H44O11/c1-21(2)6-9-29-42(54)39-35(51)20-34(50)38(44(39)55-43(29)26-11-8-24(47)19-33(26)49)30-16-22(3)17-31(37(30)25-10-7-23(46)18-32(25)48)41(53)28-12-13-36-27(40(28)52)14-15-45(4,5)56-36/h6-8,10-13,16,18-20,30-31,37,46-52H,9,14-15,17H2,1-5H3
Mol Wt
760.8360000000002
Cas Id
76069-36-8
Smiles
CC1=CC(C(C(C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O
Mol Log P
8.727999999999993
Version
v1,v2
In Ch Ikey
UUPCIQMERCEMQB-UHFFFAOYSA-N
Ob Score
3.0117158883.0117163.012
Suppress
0
Num Hdonors
7
Drug Likeness
0.062
Num Hacceptors
11
Isomeric Smiles
CC1=CC(C(C(C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O
Molecule Weight
760.89
Canonical Smiles
CC1=CC(C(C(C1)C(=O)C2=C(C3=C(C=C2)OC(CC3)(C)C)O)C4=C(C=C(C=C4)O)O)C5=C(C=C(C6=C5OC(=C(C6=O)CC=C(C)C)C7=C(C=C(C=C7)O)O)O)O
Herb Alias Names
SCHEMBL16362653
Molecular Weight
760.290
Molecular Weight
760.82
Molecular Formula
C45H44O11
Molecular Formula
C45H44O11
Molecular Formula
C45H44O11
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.909
Quantitative Estimate Of Drug Likeness（Qed）
0.062