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
- 29804
- Core Entity Id
- 36310
- Source Entity Count
- 1
- Preferred Name
- Phyllanthostatin 1
- Name En
- Pubchem Id
- 5358585
- Smiles Canonical
- CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O)OC(=O)C)O
- Molecular Formula
- C40H52O17
- Molecular Weight
- 804.8390
- Inchikey
- SPRXHKASMRXNPC-WTBIFLSVSA-N
- Inchi
- InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-32(46)35(53-23(5)42)33(21(3)51-38)55-37-31(45)34(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20?,21?,25+,26+,27-,28+,30?,31?,32?,33?,34?,35?,37?,38?,39+,40?/m0/s1
- Isomeric Smiles
- C[C@H]1COC2(C[C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@@]4(CO4)[C@@H]5CC[C@H](C[C@@H]5O2)C(=O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3125
- Num H Donors
- 3
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phyllanthostatin 1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phyllanthostatin 1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phyllanthostatin 1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
NSC-266492
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC266492
Role
alias
Source
HERB_v2
Preferred
No
Name
PHYLLANTHOSIDE (B680433K120)
Role
alias
Source
HERB_v2
Preferred
No
Name
PHYLLANTHOSIDE (B680433K120)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phyllanthocide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phyllanthocide
Role
alias
Source
HERB_v2
Preferred
No
Name
SPRXHKASMRXNPC-WTBIFLSVSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SPRXHKASMRXNPC-WTBIFLSVSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
NSC-266492NSC266492PHYLLANTHOSIDE (B680433K120)PhyllanthocideSPRXHKASMRXNPC-WTBIFLSVSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039726
Npass
NPC171166
Tcmid
17203
Pub Chem
5358585
Tcmbank
TCMBANKIN037620
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-32(46)35(53-23(5)42)33(21(3)51-38)55-37-31(45)34(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20?,21?,25+,26+,27-,28+,30?,31?,32?,33?,34?,35?,37?,38?,39+,40?/m0/s1
Mol Wt
804.8390000000006
Smiles
CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O)OC(=O)C)O
Mol Log P
1.312500000000003
In Ch Ikey
SPRXHKASMRXNPC-WTBIFLSVSA-N
Mol2 Path
/TCM_database/2007_3d_all/17217.mol2
Reference
3620, 3621, 3622
Num Hdonors
3
Drug Likeness
0.139
Num Hacceptors
17
Isomeric Smiles
C[C@H]1COC2(C[C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@@]4(CO4)[C@@H]5CC[C@H](C[C@@H]5O2)C(=O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O)OC(=O)C)O
Canonical Smiles
CC1COC2(CC1OC(=O)C=CC3=CC=CC=C3)C4(CO4)C5CCC(CC5O2)C(=O)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)C)O)OC(=O)C)O)OC(=O)C)O
Herb Alias Names
NSC266492PhyllanthocidePHYLLANTHOSIDE (B680433K120)SPRXHKASMRXNPC-WTBIFLSVSA-NNSC-266492
Molecular Weight
804.8 g/mol
Molecular Formula
C40H52O17
Molecular Formula
C40H52O17
Num Rotatable Bonds
9