Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30899
- Core Entity Id
- 37528
- Source Entity Count
- 1
- Preferred Name
- Pseudostellarin f
- Name En
- Pubchem Id
- 10440259
- Smiles Canonical
- CC(C)CC1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CO
- Molecular Formula
- C38H56N8O10
- Molecular Weight
- 784.9120
- Inchikey
- GWFKESLZYSHOCR-WPMUBMLPSA-N
- Inchi
- InChI=1S/C38H56N8O10/c1-21(2)15-25-34(52)44-28(20-47)33(51)40-18-31(49)39-19-32(50)41-26(17-23-9-11-24(48)12-10-23)35(53)43-27(16-22(3)4)37(55)46-14-6-8-30(46)38(56)45-13-5-7-29(45)36(54)42-25/h9-12,21-22,25-30,47-48H,5-8,13-20H2,1-4H3,(H,39,49)(H,40,51)(H,41,50)(H,42,54)(H,43,53)(H,44,52)/t25-,26-,27-,28-,29-,30-/m0/s1
- Isomeric Smiles
- CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CO
- Cas Id
- 158335-67-2
- Ob Score
- Mol Logp
- -1.8136
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudostellarin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseudostellarin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudostellarin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudostellarin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
异叶假繁缕(太子参)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI YE JIA FAN LV
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Heterophylla Falsestarwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
异叶假繁缕(太子参)YI YE JIA FAN LVHeterophylla Falsestarwort
Cross References
Trusted external identifiers retained for this final record.
Cas
158335-67-2
Herb
HBIN041078
Tcmid
18054
Tcm Id
1492
Pub Chem
10440259
Tcmbank
TCMBANKIN044155
Etcm Ingredient
Pseudostellarin F
Itcmdb Generated
ITX-INGREDIENT-742E7E17122D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C38H56N8O10/c1-21(2)15-25-34(52)44-28(20-47)33(51)40-18-31(49)39-19-32(50)41-26(17-23-9-11-24(48)12-10-23)35(53)43-27(16-22(3)4)37(55)46-14-6-8-30(46)38(56)45-13-5-7-29(45)36(54)42-25/h9-12,21-22,25-30,47-48H,5-8,13-20H2,1-4H3,(H,39,49)(H,40,51)(H,41,50)(H,42,54)(H,43,53)(H,44,52)/t25-,26-,27-,28-,29-,30-/m0/s1
Mol Wt
784.9119999999999
Cas Id
158335-67-2
Mol Log P
-1.813599999999995
In Ch Ikey
GWFKESLZYSHOCR-WPMUBMLPSA-N
Tcm Name
异叶假繁缕(太子参)
Tcm Name2
YI YE JIA FAN LV
Mol2 Path
/TCM_database/2007_3d_all/18068.mol2
Reference
3653, 3654
Num Hdonors
8
Tcm Name En
Heterophylla Falsestarwort
Drug Likeness
0.154
Num Hacceptors
10
Isomeric Smiles
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CO
Canonical Smiles
CC(C)CC1C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N1)CC(C)C)CC4=CC=C(C=C4)O)CO
Molecular Weight
784.410
Molecular Weight
784.9
Molecular Formula
C38H56N8O10
Molecular Formula
C38H56N8O10
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.154