Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20611
- Core Entity Id
- 26091
- Source Entity Count
- 1
- Preferred Name
- Gniditrin
- Name En
- Pubchem Id
- 118701514
- Smiles Canonical
- CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
- Molecular Formula
- C37H42O10
- Molecular Weight
- 646.7330
- Inchikey
- NEIGQRKMHFDLTK-YUPNYMRISA-N
- Inchi
- InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37?/m1/s1
- Isomeric Smiles
- CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3233
- Num H Donors
- 3
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gniditrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gniditrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gniditrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C09102
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09102
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5515
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5515
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00093853
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093853
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106786
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106786
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
C09102CHEBI:5515NS00093853Q27106786[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028263
Tcmid
23300
Tcm Id
20118228013920
Pub Chem
1187015145281368
Tcmbank
TCMBANKIN009580
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-26(39)43-29-23(5)36-25-19-22(4)28(40)34(25,42)32(41)33(20-38)30(44-33)27(36)31-35(29,21(2)3)46-37(45-31,47-36)24-16-13-12-14-17-24/h8-19,23,25,27,29-32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,27+,29-,30+,31-,32-,33+,34-,35+,36+,37?/m1/s1
Mol Wt
646.7330000000003
Smiles
CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
Mol Log P
3.323300000000003
In Ch Ikey
NEIGQRKMHFDLTK-YUPNYMRISA-N
Num Hdonors
3
Drug Likeness
0.12
Num Hacceptors
10
Isomeric Smiles
CCC/C=C/C=C/C=C/C(=O)O[C@@H]1[C@H]([C@]23[C@@H]4C=C(C(=O)[C@]4([C@@H]([C@@]5([C@H]([C@H]2[C@@H]6[C@]1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
Canonical Smiles
CCCC=CC=CC=CC(=O)OC1C(C23C4C=C(C(=O)C4(C(C5(C(C2C6C1(OC(O6)(O3)C7=CC=CC=C7)C(=C)C)O5)CO)O)O)C)C
Herb Alias Names
[(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7-Dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] (2E,4E,6E)-deca-2,4,6-trienoateC09102CHEBI:5515NS00093853Q27106786
Molecular Weight
646.7 g/mol
Molecular Formula
C37H42O10
Molecular Formula
C37H42O10
Num Rotatable Bonds
9