Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29806
- Core Entity Id
- 36312
- Source Entity Count
- 1
- Preferred Name
- Phyllanthusiin c
- Name En
- Pubchem Id
- 73989113
- Smiles Canonical
- C1C(C2(C3C1(C(=O)OC4C5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC4C(C(O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C39)O2)O)O)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C40H30O26
- Molecular Weight
- 926.6540
- Inchikey
- LCJOXNIMFDLZJH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C40H30O26/c41-12-1-8(2-13(42)22(12)47)33(53)65-37-31-30-28(64-38(57)39(58)6-18(46)40(59)32(39)21-11(36(56)63-31)5-16(45)25(50)29(21)66-40)17(61-37)7-60-34(54)9-3-14(43)23(48)26(51)19(9)20-10(35(55)62-30)4-15(44)24(49)27(20)52/h1-5,17-18,28,30-32,37,41-52,58-59H,6-7H2
- Isomeric Smiles
- C1C(C2(C3C1(C(=O)OC4C5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC4C(C(O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C39)O2)O)O)O)O)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.7958
- Num H Donors
- 14
- Num H Acceptors
- 26
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.0660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phyllanthusiin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phyllanthusiin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phyllanthusiin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]nonatriaconta-11(16),12,14,17(22),18,20,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]nonatriaconta-11(16),12,14,17(22),18,20,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
142674-52-0
Role
alias
Source
HERB_v2
Preferred
No
Name
142674-52-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763609
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763609
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]nonatriaconta-11(16),12,14,17(22),18,20,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate142674-52-0AKOS040763609
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039729
Tcmid
39015
Pub Chem
73989113
Tcmbank
TCMBANKIN028530
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H30O26/c41-12-1-8(2-13(42)22(12)47)33(53)65-37-31-30-28(64-38(57)39(58)6-18(46)40(59)32(39)21-11(36(56)63-31)5-16(45)25(50)29(21)66-40)17(61-37)7-60-34(54)9-3-14(43)23(48)26(51)19(9)20-10(35(55)62-30)4-15(44)24(49)27(20)52/h1-5,17-18,28,30-32,37,41-52,58-59H,6-7H2
Mol Wt
926.654000000001
Mol Log P
-0.7957999999999992
In Ch Ikey
LCJOXNIMFDLZJH-UHFFFAOYSA-N
Num Hdonors
14
Drug Likeness
0.066
Num Hacceptors
26
Isomeric Smiles
C1C(C2(C3C1(C(=O)OC4C5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC4C(C(O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C39)O2)O)O)O)O)O)O)O)O)O)O)O
Canonical Smiles
C1C(C2(C3C1(C(=O)OC4C5COC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)OC4C(C(O5)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C39)O2)O)O)O)O)O)O)O)O)O)O)O
Herb Alias Names
142674-52-0AKOS0407636091,2,4,13,14,15,18,19,20,34,35-undecahydroxy-5,10,23,31-tetraoxo-6,9,24,27,30,39-hexaoxaoctacyclo[34.2.1.0?,(3)?.0?,(2)?.0?,(2)?.0(1)(1),(1)?.0(1)?,(2)(2).0(3)(2),(3)?]nonatriaconta-11(16),12,14,17(22),18,20,32,34,36-nonaen-28-yl 3,4,5-trihydroxybenzoate
Molecular Formula
C40H30O26
Num Rotatable Bonds
2