Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27395
- Core Entity Id
- 33635
- Source Entity Count
- 1
- Preferred Name
- Neokadsuranin
- Name En
- Pubchem Id
- 145709207
- Smiles Canonical
- CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C
- Molecular Formula
- C23H26O7
- Molecular Weight
- 414.4540
- Inchikey
- RNIZTMIJCBCDBR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3
- Isomeric Smiles
- CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C
- Cas Id
- 115181-68-5
- Ob Score
- 33.3510
- Mol Logp
- 4.5149
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neokadsuranin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Neokadsuranin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neokadsuranin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neokadsuranin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Neokadsuranin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neokadsuranin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
冷饭团
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LENG FAN TUAN[yn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blacktiger Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
163660-06-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
163660-06-8
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
Role
alias
Source
HERB_v2
Preferred
No
Name
9,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760495
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760495
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS3344M18
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS3344M18
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14624875
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14624875
Role
alias
Source
HERB_v2
Preferred
No
Name
kadsulignan L
Role
alias
Source
HERB_v2
Preferred
No
Name
kadsulignan L
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
冷饭团LENG FAN TUAN[ynBlacktiger Kadsura163660-06-89,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaeneAKOS040760495HMS3344M18SCHEMBL14624875kadsulignan L
Cross References
Trusted external identifiers retained for this final record.
Cas
115181-68-5
Herb
HBIN036670
Tcmid
15414
Tcmsp
MOL009220MOL010569
Sym Map
SMIT10380
Pub Chem
1457092071674550933828244575997
Tcmbank
TCMBANKIN039203
Etcm Ingredient
Neokadsuranin
Itcmdb Generated
ITX-INGREDIENT-2956AC4BC192
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H26O7/c1-10-11(2)19-13-8-15-21(29-9-28-15)23(27-6)17(13)16-12(18(10)30-19)7-14(24-3)20(25-4)22(16)26-5/h7-8,10-11,18-19H,9H2,1-6H3
Mol Wt
414.4540000000002
Cas Id
115181-68-5
Mol Log P
4.514900000000003
Version
v1,v2
In Ch Ikey
RNIZTMIJCBCDBR-UHFFFAOYSA-N
Ob Score
33.35133.3510875233.351088
Suppress
0
Tcm Name
冷饭团
Tcm Name2
LENG FAN TUAN[yn
Mol2 Path
/TCM_database/2007_3d_all/15422.mol2
Reference
24364644
Num Hdonors
0
Tcm Name En
Blacktiger Kadsura
Drug Likeness
0.729
Num Hacceptors
7
Isomeric Smiles
CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C
Molecule Weight
414.49
Canonical Smiles
CC1C(C2C3=CC(=C(C(=C3C4=C(C5=C(C=C4C1O2)OCO5)OC)OC)OC)OC)C
Herb Alias Names
kadsulignan L163660-06-89,12,13,14-tetramethoxy-18,19-dimethyl-5,7,20-trioxapentacyclo[15.2.1.02,10.04,8.011,16]icosa-2,4(8),9,11,13,15-hexaeneSCHEMBL14624875HMS3344M18AKOS040760495
Molecular Weight
414.170
Molecular Weight
414.45
Molecular Formula
C23H26O7
Molecular Formula
C23H26O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.126
Quantitative Estimate Of Drug Likeness（Qed）
0.729