Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 11Links: 23
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30896
- Core Entity Id
- 37525
- Source Entity Count
- 1
- Preferred Name
- Pseudostellarin c
- Name En
- Pubchem Id
- 10328048
- Smiles Canonical
- CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CO)CC(C)C)C(C)O
- Molecular Formula
- C40H60N8O10
- Molecular Weight
- 812.9660
- Inchikey
- DWLMDVRFGKXJCT-ULXAVAOSSA-N
- Inchi
- InChI=1S/C40H60N8O10/c1-22(2)17-26-34(52)41-20-32(51)46-33(24(5)50)38(56)44-28(18-23(3)4)39(57)47-15-9-14-31(47)37(55)45-29(21-49)40(58)48-16-10-13-30(48)36(54)43-27(35(53)42-26)19-25-11-7-6-8-12-25/h6-8,11-12,22-24,26-31,33,49-50H,9-10,13-21H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,51)/t24-,26+,27+,28+,29+,30+,31+,33+/m1/s1
- Isomeric Smiles
- C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC(C)C)O
- Cas Id
- 156430-22-7
- Ob Score
- Mol Logp
- -1.7698
- Num H Donors
- 8
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1470
- Polar Surface Area
- 256.0000
- Molecular Volume
- 546.0000
- Alogp
- -1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudostellarin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pseudostellarin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudostellarin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pseudostellarin C
Role
preferred
Source
ETCM_v2
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
156430-22-7
Herb
HBIN041075
Npass
NPC127157
Tcmid
18052
Tcm Id
1495
Pub Chem
10328048
Tcmbank
TCMBANKIN047513
Etcm Ingredient
pseudostellarin C
Itcmdb Generated
ITX-INGREDIENT-AA793EBC74C3
Attributes
Merged source attributes and domain-specific metadata.
Alog P
-1
In Ch I
InChI=1S/C40H60N8O10/c1-22(2)17-26-34(52)41-20-32(51)46-33(24(5)50)38(56)44-28(18-23(3)4)39(57)47-15-9-14-31(47)37(55)45-29(21-49)40(58)48-16-10-13-30(48)36(54)43-27(35(53)42-26)19-25-11-7-6-8-12-25/h6-8,11-12,22-24,26-31,33,49-50H,9-10,13-21H2,1-5H3,(H,41,52)(H,42,53)(H,43,54)(H,44,56)(H,45,55)(H,46,51)/t24-,26+,27+,28+,29+,30+,31+,33+/m1/s1
Mol Wt
812.9659999999999
Cas Id
156430-22-7
37 Flag
37
C Count
40
Mol Log P
-1.769799999999998
N Count
8
O Count
10
P Count
0
S Count
0
In Ch Ikey
DWLMDVRFGKXJCT-ULXAVAOSSA-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/18066.mol2
Reference
3652, 3653, 3654
Num Hdonors
8
Tcm Name En
Heterophylla Falsestarwort
Num H Donors
8
Drug Likeness
0.147
Num Hacceptors
10
Isomeric Smiles
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC4=CC=CC=C4)CO)CC(C)C)O
Num H Acceptors
10
Canonical Smiles
CC(C)CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CO)CC(C)C)C(C)O
Molecular Weight
812.440
Molecular Volume
546
Molecular Weight
813
Molecular Formula
C40H60N8O10
Molecular Formula
C40H60N8O10
Num Rotatable Bonds
8
Num Rotatable Bonds
8
Molecular Polar Surface Area
256
Fda Maximum Daily Dose (Fdamdd)
0.662
Quantitative Estimate Of Drug Likeness（Qed）
0.146