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
- 27388
- Core Entity Id
- 33628
- Source Entity Count
- 1
- Preferred Name
- Neoisostegane
- Name En
- Pubchem Id
- 442918
- Smiles Canonical
- COC1=C(C=C2C(=C1)CC3COC(=O)C3CC4=C(C(=C(C=C42)OC)OC)OC)OC
- Molecular Formula
- C23H26O7
- Molecular Weight
- 414.4540
- Inchikey
- UAFHDDGMOVOBAW-DZGCQCFKSA-N
- Inchi
- InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2844
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoisostegane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neoisostegane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoisostegane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
物价钱湖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU JIA QIAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(9R,13R)-4,5,6,17,18-pentamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(9R,13R)-4,5,6,17,18-pentamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3a,4,13,13a-Tetrahydro-5,6,7,10,11-pentamethoxydibenzo(4,5:6,7)-cycloocta(1,2-c)furan-3(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3a,4,13,13a-Tetrahydro-5,6,7,10,11-pentamethoxydibenzo(4,5:6,7)-cycloocta(1,2-c)furan-3(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
87084-98-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
87084-98-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C10707
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10707
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7505
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7505
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL483208
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL483208
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201007328
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201007328
Role
alias
Source
HERB_v2
Preferred
No
Name
UAFHDDGMOVOBAW-DZGCQCFKSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UAFHDDGMOVOBAW-DZGCQCFKSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
物价钱湖WU JIA QIAN HU(9R,13R)-4,5,6,17,18-pentamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one3a,4,13,13a-Tetrahydro-5,6,7,10,11-pentamethoxydibenzo(4,5:6,7)-cycloocta(1,2-c)furan-3(1H)-one87084-98-8C10707CHEBI:7505CHEMBL483208DTXSID201007328UAFHDDGMOVOBAW-DZGCQCFKSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036663
Npass
NPC18211
Tcmid
15409
Pub Chem
442918
Tcmbank
TCMBANKIN039601
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H26O7/c1-25-18-7-12-6-13-11-30-23(24)15(13)8-17-16(14(12)9-19(18)26-2)10-20(27-3)22(29-5)21(17)28-4/h7,9-10,13,15H,6,8,11H2,1-5H3/t13-,15+/m0/s1
Mol Wt
414.4540000000002
Mol Log P
3.284400000000002
In Ch Ikey
UAFHDDGMOVOBAW-DZGCQCFKSA-N
Tcm Name
物价钱湖
Tcm Name2
WU JIA QIAN HU
Mol2 Path
/TCM_database/2007_3d_all/15417.mol2
Reference
6581729
Num Hdonors
0
Drug Likeness
0.695
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC
Canonical Smiles
COC1=C(C=C2C(=C1)CC3COC(=O)C3CC4=C(C(=C(C=C42)OC)OC)OC)OC
Herb Alias Names
87084-98-8CHEBI:7505(9R,13R)-4,5,6,17,18-pentamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(19),2,4,6,15,17-hexaen-10-one3a,4,13,13a-Tetrahydro-5,6,7,10,11-pentamethoxydibenzo(4,5:6,7)-cycloocta(1,2-c)furan-3(1H)-oneCHEMBL483208(9R,13R)-4,5,6,17,18-pentamethoxy-11-oxatetracyclo(13.4.0.02,7.09,13)nonadeca-1(19),2,4,6,15,17-hexaen-10-oneC10707UAFHDDGMOVOBAW-DZGCQCFKSA-NDTXSID201007328
Molecular Weight
414.4 g/mol
Molecular Formula
C23H26O7
Num Rotatable Bonds
5