ITCMDBv1
IngredientID 29664

Pheophytin a

C55H74N4O5

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Herb: 6Ingredient: 1Target: 2Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29664
Core Entity Id
36156
Source Entity Count
1
Preferred Name
Pheophytin a
Name En
Pubchem Id
135398712
Smiles Canonical
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
Molecular Formula
C55H74N4O5
Molecular Weight
871.2200
Inchikey
FDHFJXKRMIVNCQ-OSIZZBRKSA-N
Inchi
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1
Isomeric Smiles
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
Cas Id
603-17-8
Ob Score
39.0886
Mol Logp
12.9518
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
20
Drug Likeness
0.0930
Polar Surface Area
127.0000
Molecular Volume
649.0000
Alogp
16.0000

Names

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

Name
Pheophytin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pheophytin a
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pheophytin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pheophytin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pheophytin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
原蚕沙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN CAN SHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Silkworm Feculae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,7,11,15-Tetramethylhexadec-2-en-1-yl [3S-[3(2E,7S*,11S*),4,21]]-14-ethyl -21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-viny lphorbine-3-propionate
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7,11,15-Tetramethylhexadec-2-en-1-yl [3S-[3(2E,7S*,11S*),4,21]]-14-ethyl -21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-viny lphorbine-3-propionate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (3S,4S,21R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (3S,4S,21R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
603-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
603-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:44898
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:44898
Role
alias
Source
HERB_v2
Preferred
No
Name
PLU1CG1U91
Role
alias
Source
HERB_v2
Preferred
No
Name
PLU1CG1U91
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phaeophytin A
Role
alias
Source
HERB_v2
Preferred
No
Name
Phaeophytin A
Role
alias
Source
itcmdb_public
Preferred
No
Name
chlorophyll a
Role
alias
Source
HERB_v2
Preferred
No
Name
chlorophyll a
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

原蚕沙YUAN CAN SHASilkworm Feculae3,7,11,15-Tetramethylhexadec-2-en-1-yl [3S-[3(2E,7S*,11S*),4,21]]-14-ethyl -21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-viny lphorbine-3-propionate3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (3S,4S,21R)-3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-603-17-8CHEBI:44898PLU1CG1U91Phaeophytin Achlorophyll amethyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Cas
603-17-8
Herb
HBIN039538
Tcmid
17126
Tcmsp
MOL004744
Sym Map
SMIT06604
Pub Chem
135398712135409906135421897136706892159764
Tcmbank
TCMBANKIN042942
Etcm Ingredient
Pheophytin a
Itcmdb Generated
ITX-INGREDIENT-F89A50722A30

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
16
In Ch I
InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37+,41+,51-/m1/s1
Mol Wt
871.2199999999995
Cas Id
603-17-8
37 Flag
37
C Count
55
Mol Log P
12.95179999999998
N Count
4
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
FDHFJXKRMIVNCQ-OSIZZBRKSA-N
Ob Score
39.0885895639.0885939.089
Suppress
0
Tcm Name
原蚕沙
Tcm Name2
YUAN CAN SHA
Mol2 Path
/TCM_database/2007_3d_all/17140.mol2
Reference
66015214483
Num Hdonors
2
Tcm Name En
Silkworm Feculae
Num H Donors
2
Drug Likeness
0.093
Num Hacceptors
9
Isomeric Smiles
CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
Molecule Weight
871.33
Num H Acceptors
7
Canonical Smiles
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
Herb Alias Names
603-17-8chlorophyll aPLU1CG1U91CHEBI:448983-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-Phaeophytin A3,7,11,15-Tetramethylhexadec-2-en-1-yl [3S-[3(2E,7S*,11S*),4,21]]-14-ethyl -21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-viny lphorbine-3-propionate3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (3S,4S,21R)-methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
Molecular Weight
870.570
Molecular Volume
649
Molecular Weight
871.2
Molecular Formula
C55H74N4O5
Molecular Formula
C55H74N4O5
Num Rotatable Bonds
20
Num Rotatable Bonds
22
Molecular Polar Surface Area
127
Fda Maximum Daily Dose (Fdamdd)
0.983
Quantitative Estimate Of Drug Likeness（Qed）
0.042