Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21370
- Core Entity Id
- 26940
- Source Entity Count
- 1
- Preferred Name
- Heterophyllin c
- Name En
- Pubchem Id
- 102079407
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)CC)C(C)CC)CC(C)C
- Molecular Formula
- C36H61N7O7
- Molecular Weight
- 703.9260
- Inchikey
- PRSVSKWIUBZYRH-GANOWBJCSA-N
- Inchi
- InChI=1S/C36H61N7O7/c1-9-21(6)28-34(48)38-24(18-20(4)5)31(45)37-19-27(44)42-16-12-14-25(42)32(46)40-29(22(7)10-2)35(49)41-30(23(8)11-3)36(50)43-17-13-15-26(43)33(47)39-28/h20-26,28-30H,9-19H2,1-8H3,(H,37,45)(H,38,48)(H,39,47)(H,40,46)(H,41,49)/t21-,22-,23-,24-,25-,26-,28-,29-,30-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)CC)[C@@H](C)CC)CC(C)C
- Cas Id
- 165689-42-9
- Ob Score
- Mol Logp
- 1.2218
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2520
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heterophyllin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Heterophyllin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heterophyllin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
heterophyllin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
165689-42-9
Herb
HBIN029223
Tcm Id
3759
Pub Chem
102079407
Tcmbank
TCMBANKIN036409
Etcm Ingredient
Heterophyllin C
Itcmdb Generated
ITX-INGREDIENT-87828096343C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H61N7O7/c1-9-21(6)28-34(48)38-24(18-20(4)5)31(45)37-19-27(44)42-16-12-14-25(42)32(46)40-29(22(7)10-2)35(49)41-30(23(8)11-3)36(50)43-17-13-15-26(43)33(47)39-28/h20-26,28-30H,9-19H2,1-8H3,(H,37,45)(H,38,48)(H,39,47)(H,40,46)(H,41,49)/t21-,22-,23-,24-,25-,26-,28-,29-,30-/m0/s1
Mol Wt
703.9259999999998
Cas Id
165689-42-9
Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)CC)C(C)CC)CC(C)C
Mol Log P
1.221800000000006
In Ch Ikey
PRSVSKWIUBZYRH-GANOWBJCSA-N
Num Hdonors
5
Drug Likeness
0.252
Num Hacceptors
7
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)[C@@H](C)CC)[C@@H](C)CC)CC(C)C
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)CC)C(C)CC)CC(C)C
Molecular Weight
703.460
Molecular Weight
703.91
Molecular Formula
C36H61N7O7
Molecular Formula
C36H61N7O7
Molecular Formula
C36H61N7O7
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.143
Quantitative Estimate Of Drug Likeness（Qed）
0.252