Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 7Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30898
- Core Entity Id
- 37527
- Source Entity Count
- 1
- Preferred Name
- Pseudostellarin e
- Name En
- Pubchem Id
- 10033610
- Smiles Canonical
- CCC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N1)C(C)C)CC(C)C)CC5=CC=CC=C5
- Molecular Formula
- C45H67N9O9
- Molecular Weight
- 878.0850
- Inchikey
- VDBGJJJPTIZFHD-NRZGWQFVSA-N
- Inchi
- InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13,16-25H2,1-6H3,(H,46,57)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,51,61)/t28-,30-,31-,32-,33-,34-,37-,38-/m0/s1
- Isomeric Smiles
- CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC5=CC=CC=C5
- Cas Id
- 158335-66-1
- Ob Score
- Mol Logp
- 0.1355
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2180
- Polar Surface Area
- 236.0000
- Molecular Volume
- 603.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudostellarin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pseudostellarin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pseudostellarin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pseudostellarin e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
158335-66-1
Herb
HBIN041077
Npass
NPC12708
Tcm Id
1493
Pub Chem
10033610
Tcmbank
TCMBANKIN037367
Etcm Ingredient
pseudostellarin E
Itcmdb Generated
ITX-INGREDIENT-8ACD0B947CDB
Attributes
Merged source attributes and domain-specific metadata.
Alog P
1
In Ch I
InChI=1S/C45H67N9O9/c1-7-28(6)38-44(62)49-31(23-29-14-9-8-10-15-29)40(58)47-25-36(56)53-20-13-18-34(53)45(63)54-21-12-17-33(54)41(59)48-30(22-26(2)3)39(57)46-24-35(55)52-19-11-16-32(52)42(60)50-37(27(4)5)43(61)51-38/h8-10,14-15,26-28,30-34,37-38H,7,11-13,16-25H2,1-6H3,(H,46,57)(H,47,58)(H,48,59)(H,49,62)(H,50,60)(H,51,61)/t28-,30-,31-,32-,33-,34-,37-,38-/m0/s1
Mol Wt
878.0849999999997
Cas Id
158335-66-1
Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N1)C(C)C)CC(C)C)CC5=CC=CC=C5
37 Flag
37
C Count
45
Mol Log P
0.1355000000000017
N Count
9
O Count
9
P Count
0
S Count
0
In Ch Ikey
VDBGJJJPTIZFHD-NRZGWQFVSA-N
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/太子蔘/Structure/pseudostellarin E.mol2
Num Hdonors
6
Num H Donors
6
Drug Likeness
0.218
Num Hacceptors
9
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)NCC(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC5=CC=CC=C5
Num H Acceptors
9
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N1)C(C)C)CC(C)C)CC5=CC=CC=C5
Molecular Weight
877.510
Molecular Volume
603
Molecular Weight
878.07
Molecular Formula
C45H67N9O9
Molecular Formula
C45H67N9O9
Molecular Formula
C45H67N9O9
Num Rotatable Bonds
7
Num Rotatable Bonds
7
Molecular Polar Surface Area
236
Fda Maximum Daily Dose (Fdamdd)
0.887
Quantitative Estimate Of Drug Likeness（Qed）
0.218