ITCMDBv1
IngredientID 14154

Champalin a

C56H85N9O10

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14154
Core Entity Id
18901
Source Entity Count
1
Preferred Name
Champalin a
Name En
Pubchem Id
89668477
Smiles Canonical
CC(C)CC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC2=CC=CC=C2)C)C(C)C)C(=O)N3CCCCC3)CC4=CC=CC=C4)CC(C)C)C)C(C)O)CC(C)C)C
Molecular Formula
C56H85N9O10
Molecular Weight
1044.3490
Inchikey
LGTHEICNXGGLNC-MWIQTSTGSA-N
Inchi
InChI=1S/C56H85N9O10/c1-33(2)28-41-53(72)62(10)43(30-35(5)6)51(70)60-46(37(9)66)55(74)63(11)42(29-34(3)4)49(68)57-40(31-38-22-16-13-17-23-38)48(67)61-47(56(75)65-26-20-15-21-27-65)52(71)59-45(36(7)8)54(73)64(12)44(50(69)58-41)32-39-24-18-14-19-25-39/h13-14,16-19,22-25,33-37,40-47,66H,15,20-21,26-32H2,1-12H3,(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,67)/t37-,40+,41+,42+,43+,44+,45?,46+,47?/m1/s1
Isomeric Smiles
C[C@H]([C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC(C)C)C)CC(C)C)CC2=CC=CC=C2)C)C(C)C)C(=O)N3CCCCC3)CC4=CC=CC=C4)CC(C)C)C)O
Cas Id
Ob Score
Mol Logp
2.5780
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
13
Drug Likeness
0.1600
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Champalin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Champalin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
champalin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL15083312
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15083312
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

SCHEMBL15083312

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020214
Tcmid
3468
Pub Chem
89668477
Tcmbank
TCMBANKIN045022

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C56H85N9O10/c1-33(2)28-41-53(72)62(10)43(30-35(5)6)51(70)60-46(37(9)66)55(74)63(11)42(29-34(3)4)49(68)57-40(31-38-22-16-13-17-23-38)48(67)61-47(56(75)65-26-20-15-21-27-65)52(71)59-45(36(7)8)54(73)64(12)44(50(69)58-41)32-39-24-18-14-19-25-39/h13-14,16-19,22-25,33-37,40-47,66H,15,20-21,26-32H2,1-12H3,(H,57,68)(H,58,69)(H,59,71)(H,60,70)(H,61,67)/t37-,40+,41+,42+,43+,44+,45?,46+,47?/m1/s1
Mol Wt
1044.348999999999
Smiles
CC(C)CC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC2=CC=CC=C2)C)C(C)C)C(=O)N3CCCCC3)CC4=CC=CC=C4)CC(C)C)C)C(C)O)CC(C)C)C
Mol Log P
2.578000000000003
In Ch Ikey
LGTHEICNXGGLNC-MWIQTSTGSA-N
Mol2 Path
/TCM_database/2007_3d_all/03468.mol2
Reference
3824
Num Hdonors
6
Drug Likeness
0.16
Num Hacceptors
10
Isomeric Smiles
C[C@H]([C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)CC(C)C)C)CC(C)C)CC2=CC=CC=C2)C)C(C)C)C(=O)N3CCCCC3)CC4=CC=CC=C4)CC(C)C)C)O
Canonical Smiles
CC(C)CC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC2=CC=CC=C2)C)C(C)C)C(=O)N3CCCCC3)CC4=CC=CC=C4)CC(C)C)C)C(C)O)CC(C)C)C
Herb Alias Names
SCHEMBL15083312
Molecular Formula
C56H85N9O10
Molecular Formula
C56H85N9O10
Num Rotatable Bonds
13