Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35835
- Core Entity Id
- 43020
- Source Entity Count
- 1
- Preferred Name
- Triptofordin f3
- Name En
- Pubchem Id
- 5322133
- Smiles Canonical
- CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5
- Molecular Formula
- C37H42O14
- Molecular Weight
- 710.7290
- Inchikey
- IGOVYDOKSXDRRG-UUUFCBKJSA-N
- Inchi
- InChI=1S/C37H42O14/c1-20(38)45-19-36-29(49-32(42)24-14-10-8-11-15-24)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27?,28?,29-,30?,31+,35-,36?,37?/m0/s1
- Isomeric Smiles
- CC(=O)OCC12[C@H]([C@H](C[C@](C13C(C(C([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5
- Cas Id
- Ob Score
- 8.0418
- Mol Logp
- 3.1143
- Num H Donors
- 1
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Triptofordin F3
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Triptofordin F3
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Triptofordin F3
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Triptofordin f3
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Triptofordin f3
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
triptofordin f3
Role
alias
Source
TCMBank
Preferred
No
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047168
Npass
NPC210335
Tcmid
21991
Tcmsp
MOL003240
Sym Map
SMIT05351SMIT18071
Pub Chem
5322133
Tcmbank
TCMBANKIN002471
Etcm Ingredient
Triptofordin F3
Itcmdb Generated
ITX-INGREDIENT-FA7194C4DB86
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C37H42O14/c1-20(38)45-19-36-29(49-32(42)24-14-10-8-11-15-24)26(46-21(2)39)18-35(7,44)37(36)30(48-23(4)41)27(34(5,6)51-37)28(47-22(3)40)31(36)50-33(43)25-16-12-9-13-17-25/h8-17,26-31,44H,18-19H2,1-7H3/t26-,27?,28?,29-,30?,31+,35-,36?,37?/m0/s1
Mol Wt
710.7290000000004
Smiles
CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5
Mol Log P
3.114300000000001
Version
v1,v2
In Ch Ikey
IGOVYDOKSXDRRG-UUUFCBKJSA-N
Ob Score
8.0418328.0418320728.042
Suppress
1
Num Hdonors
1
Drug Likeness
0.295
Num Hacceptors
14
Isomeric Smiles
CC(=O)OCC12[C@H]([C@H](C[C@](C13C(C(C([C@H]2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5
Molecule Weight
710.79
Canonical Smiles
CC(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=CC=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C5=CC=CC=C5
Molecular Weight
710.260
Molecular Weight
710.79
Molecular Formula
C37H42O14
Molecular Formula
C37H42O14
Num Rotatable Bonds
9
Link Ingredient Id
5351.0
Fda Maximum Daily Dose (Fdamdd)
0.017
Quantitative Estimate Of Drug Likeness（Qed）
0.295