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
Ingredient: 1Target: 8Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13497
- Core Entity Id
- 18172
- Source Entity Count
- 1
- Preferred Name
- Calyculin a
- Name En
- Pubchem Id
- 138113396
- Smiles Canonical
- CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O
- Molecular Formula
- C50H81N4O15P
- Molecular Weight
- 1009.1850
- Inchikey
- FKAWLXNLHHIHLA-YCBIHMBMSA-N
- Inchi
- InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.6890
- Num H Donors
- 8
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.0350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calyculin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Calyculin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
calyculin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-calyculin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-calyculin A
Role
alias
Source
HERB_v2
Preferred
No
Name
101932-71-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
101932-71-2
Role
alias
Source
HERB_v2
Preferred
No
Name
7D07U14TK3
Role
alias
Source
HERB_v2
Preferred
No
Name
7D07U14TK3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 3706
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 3706
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL430266
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL430266
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calyculin A from Discodermia calyx
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calyculin A from Discodermia calyx
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD06795864
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD06795864
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7D07U14TK3
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-7D07U14TK3
Role
alias
Source
itcmdb_public
Preferred
No
Name
calyculin a
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-calyculin A101932-71-27D07U14TK3CCRIS 3706CHEMBL430266Calyculin A from Discodermia calyxMFCD06795864UNII-7D07U14TK3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019433
Tcm Id
10378103791256414486144871572715728
Pub Chem
1381133965311365
Tcmbank
TCMBANKIN023850
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20-,30-17+,32-24+/t31-,33+,34-,35-,37-,38-,39+,40-,41-,42+,43-,44-,45+,46-,50+/m0/s1
Mol Wt
1009.185
Smiles
CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O
Mol Log P
4.688980000000007
In Ch Ikey
FKAWLXNLHHIHLA-YCBIHMBMSA-N
Num Hdonors
8
Drug Likeness
0.035
Num Hacceptors
16
Isomeric Smiles
C[C@H]1[C@@H](C[C@@]2(C([C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@H]([C@H](C)/C=C(\C)/C(=C/C=C/C(=C\C#N)/C)/C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C/C=C/C3=COC(=N3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C@H](COC)N(C)C)O)O)O
Canonical Smiles
CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O
Herb Alias Names
101932-71-2(-)-calyculin ACCRIS 3706Calyculin-ACalyculin A from Discodermia calyxUNII-7D07U14TK37D07U14TK3MFCD06795864CHEMBL430266
Molecular Weight
1009.2 g/mol
Molecular Formula
C50H81N4O15P
Molecular Formula
C50H81N4O15P
Num Rotatable Bonds
26