Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19744
- Core Entity Id
- 25128
- Source Entity Count
- 1
- Preferred Name
- Gancaonin u
- Name En
- Pubchem Id
- 480818
- Smiles Canonical
- CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C(=C1O)CC=C(C)C)O)O)O)C
- Molecular Formula
- C24H28O4
- Molecular Weight
- 380.4840
- Inchikey
- YJJXCOSDPIJFJR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C(=C1O)CC=C(C)C)O)O)O)C
- Cas Id
- 134958-56-8
- Ob Score
- 14.5290
- Mol Logp
- 5.2920
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gancaonin U
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gancaonin U
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gancaonin U
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gancaonin U
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gancaonin u
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gancaonin u
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
134958-56-8
Role
alias
Source
TCMBank
Preferred
No
Name
134958-56-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
134958-56-8
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-bis(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
6,8-bis(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,8-bis(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
8-(3-Methyl-but-2-enyl)-6-((E)-3-methyl-but-2-enyl)-9,10-dihydro-phenanthrene-2,3,5,7-tetraol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-(3-Methyl-but-2-enyl)-6-((E)-3-methyl-but-2-enyl)-9,10-dihydro-phenanthrene-2,3,5,7-tetraol
Role
alias
Source
TCMBank
Preferred
No
Name
8-(3-Methyl-but-2-enyl)-6-((E)-3-methyl-but-2-enyl)-9,10-dihydro-phenanthrene-2,3,5,7-tetraol
Role
alias
Source
HERB_v2
Preferred
No
Name
AIDS095965
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM76198
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM76198
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1535695
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1535695
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90159157
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90159157
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000697583
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000697583
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000470929
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000470929
Role
alias
Source
itcmdb_public
Preferred
No
Name
cid_480818
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_480818
Role
alias
Source
itcmdb_public
Preferred
No
Name
gancaonin u
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
134958-56-86,8-bis(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,3,5,7-tetrol8-(3-Methyl-but-2-enyl)-6-((E)-3-methyl-but-2-enyl)-9,10-dihydro-phenanthrene-2,3,5,7-tetraolAIDS095965BDBM76198CHEMBL1535695DTXSID90159157MLS000697583SMR000470929cid_480818
Cross References
Trusted external identifiers retained for this final record.
Cas
134958-56-8
Herb
HBIN027191
Npass
NPC224342
Tcmsp
MOL004873
Sym Map
SMIT06720
Tcm Id
4166
Pub Chem
480818
Tcmbank
TCMBANKIN032327
Etcm Ingredient
Gancaonin U
Itcmdb Generated
ITX-INGREDIENT-D99794321237
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C24H28O4/c1-13(2)5-8-17-16-10-7-15-11-20(25)21(26)12-19(15)22(16)24(28)18(23(17)27)9-6-14(3)4/h5-6,11-12,25-28H,7-10H2,1-4H3
Mol Wt
380.4840000000002
Cas Id
134958-56-8
Smiles
CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C(=C1O)CC=C(C)C)O)O)O)C
Mol Log P
5.292000000000007
Version
v1,v2
In Ch Ikey
YJJXCOSDPIJFJR-UHFFFAOYSA-N
Ob Score
14.52914.52914314.52914306
Suppress
0
Num Hdonors
4
Drug Likeness
0.429
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C(=C1O)CC=C(C)C)O)O)O)C
Molecule Weight
380.52
Canonical Smiles
CC(=CCC1=C2CCC3=CC(=C(C=C3C2=C(C(=C1O)CC=C(C)C)O)O)O)C
Herb Alias Names
134958-56-88-(3-Methyl-but-2-enyl)-6-((E)-3-methyl-but-2-enyl)-9,10-dihydro-phenanthrene-2,3,5,7-tetraolMLS0006975836,8-bis(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,3,5,7-tetrolSMR000470929cid_480818CHEMBL1535695BDBM76198DTXSID90159157
Molecular Weight
380.200
Molecular Weight
380.48
Molecular Formula
C24H28O4
Molecular Formula
C24H28O4
Molecular Formula
C24H28O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.450
Quantitative Estimate Of Drug Likeness（Qed）
0.429