Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23752
- Core Entity Id
- 29586
- Source Entity Count
- 1
- Preferred Name
- Keratin
- Name En
- Pubchem Id
- 71464397
- Smiles Canonical
- CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)N
- Molecular Formula
- C47H77N13O15
- Molecular Weight
- 1064.2090
- Inchikey
- YSYNNTAQMGZRJN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C47H77N13O15/c1-22(2)15-28(48)39(67)55-32(19-36(49)63)43(71)58-33(20-37(64)65)44(72)54-29(9-8-14-52-47(50)51)40(68)56-30(16-23(3)4)41(69)53-25(7)38(66)60-35(21-61)45(73)57-31(18-26-10-12-27(62)13-11-26)42(70)59-34(46(74)75)17-24(5)6/h10-13,22-25,28-35,61-62H,8-9,14-21,48H2,1-7H3,(H2,49,63)(H,53,69)(H,54,72)(H,55,67)(H,56,68)(H,57,73)(H,58,71)(H,59,70)(H,60,66)(H,64,65)(H,74,75)(H4,50,51,52)
- Isomeric Smiles
- CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)N
- Cas Id
- Ob Score
- Mol Logp
- -4.2208
- Num H Donors
- 16
- Num H Acceptors
- 15
- Num Rotatable Bonds
- 34
- Drug Likeness
- 0.0180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Keratin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Keratin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Keratin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Keratin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
keratin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AKOS040764232
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040764232
Role
alias
Source
HERB_v2
Preferred
No
Name
TP2188
Role
alias
Source
HERB_v2
Preferred
No
Name
TP2188
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AKOS040764232TP2188
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032132
Tcmid
24214
Sym Map
SMIT24930
Pub Chem
71464397
Tcmbank
TCMBANKIN006351
Itcmdb Generated
ITX-INGREDIENT-55E1A6208859
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C47H77N13O15/c1-22(2)15-28(48)39(67)55-32(19-36(49)63)43(71)58-33(20-37(64)65)44(72)54-29(9-8-14-52-47(50)51)40(68)56-30(16-23(3)4)41(69)53-25(7)38(66)60-35(21-61)45(73)57-31(18-26-10-12-27(62)13-11-26)42(70)59-34(46(74)75)17-24(5)6/h10-13,22-25,28-35,61-62H,8-9,14-21,48H2,1-7H3,(H2,49,63)(H,53,69)(H,54,72)(H,55,67)(H,56,68)(H,57,73)(H,58,71)(H,59,70)(H,60,66)(H,64,65)(H,74,75)(H4,50,51,52)
Mol Wt
1064.209
Smiles
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)N
Mol Log P
-4.22080000000002
Version
v2
In Ch Ikey
YSYNNTAQMGZRJN-UHFFFAOYSA-N
Suppress
0
Num Hdonors
16
Drug Likeness
0.018
Num Hacceptors
15
Isomeric Smiles
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)N
Canonical Smiles
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(C)C)C(=O)O)N
Herb Alias Names
TP2188AKOS040764232
Molecular Formula
C47H77N13O15
Molecular Formula
C47H77N13O15
Num Rotatable Bonds
34