Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29665
- Core Entity Id
- 36158
- Source Entity Count
- 1
- Preferred Name
- Pheophytin b
- Name En
- Pubchem Id
- 115011
- Smiles Canonical
- CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C
- Molecular Formula
- C55H72N4O6
- Molecular Weight
- 885.2030
- Inchikey
- AMVFDCTXPYHACR-KMFDAVQUSA-N
- Inchi
- InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30+,43-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51-/m1/s1
- Isomeric Smiles
- CCC\1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)/C1=C/O)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)C
- Cas Id
- 3147-18-0
- Ob Score
- 17.7448
- Mol Logp
- 12.1308
- Num H Donors
- 2
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pheophytin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pheophytin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pheophytin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pheophytin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pheophytin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pheophytin b
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
台湾筋骨草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN JIN GU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Bugle*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-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-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-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-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3147-18-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3147-18-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHLOROPHYLLIC ACID B
Role
alias
Source
HERB_v2
Preferred
No
Name
CHLOROPHYLLIC ACID B
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 221-565-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 221-565-1
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL417572
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL417572
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VJ9SZL3T3Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-VJ9SZL3T3Y
Role
alias
Source
HERB_v2
Preferred
No
Name
VJ9SZL3T3Y
Role
alias
Source
HERB_v2
Preferred
No
Name
VJ9SZL3T3Y
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (3R,12E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (3R,12E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾筋骨草TAI WAN JIN GU CAOTaiwan Bugle*3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-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-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-3147-18-0CHLOROPHYLLIC ACID BEINECS 221-565-1SCHEMBL417572UNII-VJ9SZL3T3YVJ9SZL3T3Ymethyl (3R,12E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate
Cross References
Trusted external identifiers retained for this final record.
Cas
3147-18-0
Herb
HBIN039539
Tcmid
17127
Tcmsp
MOL004745
Sym Map
SMIT06605
Pub Chem
115011135407446135410870135445698135484751137290023
Tcmbank
TCMBANKIN038729
Etcm Ingredient
Pheophytin b
Itcmdb Generated
ITX-INGREDIENT-54FDF631DC3F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C55H72N4O6/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42/h12,25,27-33,36,40,51,58,60H,1,13-24,26H2,2-11H3/b34-25+,41-30+,43-27?,44-28?,45-29?,52-50?/t32-,33-,36+,40+,51-/m1/s1
Mol Wt
885.2029999999994
Cas Id
3147-18-0
Mol Log P
12.13079999999998
Version
v1,v2
In Ch Ikey
AMVFDCTXPYHACR-KMFDAVQUSA-N
Ob Score
17.744754717.74475517.745
Suppress
0
Tcm Name
台湾筋骨草
Tcm Name2
TAI WAN JIN GU CAO
Mol2 Path
/TCM_database/2007_3d_all/17141.mol2
Reference
66015214483
Num Hdonors
2
Tcm Name En
Taiwan Bugle*
Drug Likeness
0.054
Num Hacceptors
10
Isomeric Smiles
CCC\1=C2C=C3C(=C4C(=O)[C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=CC(=N2)/C1=C/O)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)C
Molecule Weight
885.31
Canonical Smiles
CCC1=C2C=C3C(=C4C(=O)C(C(=C5C(C(C(=CC6=NC(=CC(=N2)C1=CO)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)C
Herb Alias Names
3147-18-0VJ9SZL3T3Ymethyl (3R,12E,21S,22S)-16-ethenyl-11-ethyl-12-(hydroxymethylidene)-17,21,26-trimethyl-4-oxo-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaene-3-carboxylate3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl ester, (3S,4S,21R)-EINECS 221-565-1UNII-VJ9SZL3T3Y3-Phorbinepropanoic acid, 9-ethenyl-14-ethyl-13-formyl-21-(methoxycarbonyl)-4,8,18-trimethyl-20-oxo-, (2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecenyl ester, (3S,4S,21R)-CHLOROPHYLLIC ACID BSCHEMBL417572
Molecular Weight
884.550
Molecular Weight
885.18
Molecular Formula
C55H72N4O6
Molecular Formula
C55H72N4O6
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.028