Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12050
- Core Entity Id
- 16561
- Source Entity Count
- 1
- Preferred Name
- Basicaminoacid
- Name En
- Pubchem Id
- 100941590
- Smiles Canonical
- CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CS)N
- Molecular Formula
- C57H103N19O15S
- Molecular Weight
- 1326.6360
- Inchikey
- FDLNDXHQLYMFJR-VDPSYGMHSA-N
- Inchi
- InChI=1S/C57H103N19O15S/c1-32(2)45(54(89)72-39(21-22-43(77)78)51(86)73-40(30-44(79)80)56(91)75-28-12-19-41(75)46(63)81)74-52(87)37(17-6-10-26-61)69-50(85)38(18-11-27-66-57(64)65)70-48(83)35(15-4-8-24-59)67-47(82)34(14-3-7-23-58)68-49(84)36(16-5-9-25-60)71-53(88)42-20-13-29-76(42)55(90)33(62)31-92/h32-42,45,92H,3-31,58-62H2,1-2H3,(H2,63,81)(H,67,82)(H,68,84)(H,69,85)(H,70,83)(H,71,88)(H,72,89)(H,73,86)(H,74,87)(H,77,78)(H,79,80)(H4,64,65,66)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1
- Isomeric Smiles
- CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N
- Cas Id
- Ob Score
- Mol Logp
- -5.8457
- Num H Donors
- 19
- Num H Acceptors
- 20
- Num Rotatable Bonds
- 46
- Drug Likeness
- 0.0120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Basicaminoacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Basicaminoacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Basicaminoacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017610
Npass
NPC72033
Tcmid
36796
Pub Chem
100941590
Tcmbank
TCMBANKIN023048
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C57H103N19O15S/c1-32(2)45(54(89)72-39(21-22-43(77)78)51(86)73-40(30-44(79)80)56(91)75-28-12-19-41(75)46(63)81)74-52(87)37(17-6-10-26-61)69-50(85)38(18-11-27-66-57(64)65)70-48(83)35(15-4-8-24-59)67-47(82)34(14-3-7-23-58)68-49(84)36(16-5-9-25-60)71-53(88)42-20-13-29-76(42)55(90)33(62)31-92/h32-42,45,92H,3-31,58-62H2,1-2H3,(H2,63,81)(H,67,82)(H,68,84)(H,69,85)(H,70,83)(H,71,88)(H,72,89)(H,73,86)(H,74,87)(H,77,78)(H,79,80)(H4,64,65,66)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,45-/m0/s1
Mol Wt
1326.636
Smiles
CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CS)N
Mol Log P
-5.84569999999998
In Ch Ikey
FDLNDXHQLYMFJR-VDPSYGMHSA-N
Num Hdonors
19
Drug Likeness
0.012
Num Hacceptors
20
Isomeric Smiles
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CS)N
Canonical Smiles
CC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C(CS)N
Molecular Formula
C57H103N19O15S
Molecular Formula
C57H103N19O15S
Num Rotatable Bonds
46