Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30427
- Core Entity Id
- 37006
- Source Entity Count
- 1
- Preferred Name
- Polyschistine c
- Name En
- Pubchem Id
- 101426110
- Smiles Canonical
- CC(=O)OC12C3C(C4C5(CCCC4(C3NC5)C6(C1C(C(C6)(C(C2O)OC)O)OC(=O)C7=CC=CC=C7)O)COC)OC
- Molecular Formula
- C31H41NO10
- Molecular Weight
- 587.6660
- Inchikey
- ORHDQVNYZXBIHU-DKZHOWHKSA-N
- Inchi
- InChI=1S/C31H41NO10/c1-16(33)42-31-18-19(39-3)20-27(15-38-2)11-8-12-28(20,22(18)32-14-27)30(37)13-29(36,25(40-4)23(31)34)24(21(30)31)41-26(35)17-9-6-5-7-10-17/h5-7,9-10,18-25,32,34,36-37H,8,11-15H2,1-4H3/t18-,19-,20+,21-,22+,23-,24+,25-,27-,28+,29+,30-,31-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@]5(CCC[C@@]4([C@@H]3NC5)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)COC)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.4350
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polyschistine c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Polyschistine c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
polyschistine c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040499
Npass
NPC93423
Tcmid
17660
Pub Chem
101426110
Tcmbank
TCMBANKIN042681
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H41NO10/c1-16(33)42-31-18-19(39-3)20-27(15-38-2)11-8-12-28(20,22(18)32-14-27)30(37)13-29(36,25(40-4)23(31)34)24(21(30)31)41-26(35)17-9-6-5-7-10-17/h5-7,9-10,18-25,32,34,36-37H,8,11-15H2,1-4H3/t18-,19-,20+,21-,22+,23-,24+,25-,27-,28+,29+,30-,31-/m0/s1
Mol Wt
587.6660000000002
Smiles
CC(=O)OC12C3C(C4C5(CCCC4(C3NC5)C6(C1C(C(C6)(C(C2O)OC)O)OC(=O)C7=CC=CC=C7)O)COC)OC
Mol Log P
0.4350000000000034
In Ch Ikey
ORHDQVNYZXBIHU-DKZHOWHKSA-N
Mol2 Path
/TCM_database/2007_3d_all/17674.mol2
Reference
3279
Num Hdonors
4
Drug Likeness
0.329
Num Hacceptors
11
Isomeric Smiles
CC(=O)O[C@@]12[C@H]3[C@@H]([C@@H]4[C@]5(CCC[C@@]4([C@@H]3NC5)[C@]6([C@@H]1[C@H]([C@](C6)([C@H]([C@@H]2O)OC)O)OC(=O)C7=CC=CC=C7)O)COC)OC
Canonical Smiles
CC(=O)OC12C3C(C4C5(CCCC4(C3NC5)C6(C1C(C(C6)(C(C2O)OC)O)OC(=O)C7=CC=CC=C7)O)COC)OC
Molecular Weight
587.7 g/mol
Molecular Formula
C31H41NO10
Molecular Formula
C31H41NO10
Num Rotatable Bonds
7