Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29861
- Core Entity Id
- 36374
- Source Entity Count
- 1
- Preferred Name
- Phytolaccoside a
- Name En
- Pubchem Id
- 131751599
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
- Molecular Formula
- C36H56O10
- Molecular Weight
- 648.8340
- Inchikey
- NSIBODJHRJTEFG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42)
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.8224
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phytolaccoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phytolaccoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phytolaccoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
phytolaccoside a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:176272
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:176272
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEBI:176272
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039801
Tcmid
17254
Pub Chem
131751599
Tcmbank
TCMBANKIN047987
Etcm Ingredient
Phytolaccoside A
Itcmdb Generated
ITX-INGREDIENT-AD43AD07DC25
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H56O10/c1-31(30(43)44-6)13-15-36(29(41)42)16-14-34(4)20(21(36)17-31)7-8-24-32(2)11-10-25(46-28-27(40)26(39)22(38)18-45-28)33(3,19-37)23(32)9-12-35(24,34)5/h7,21-28,37-40H,8-19H2,1-6H3,(H,41,42)
Mol Wt
648.8340000000002
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
Mol Log P
3.822400000000003
In Ch Ikey
NSIBODJHRJTEFG-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/17268.mol2
Reference
3106, 3108
Num Hdonors
5
Drug Likeness
0.168
Num Hacceptors
9
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
Herb Alias Names
CHEBI:1762729-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Weight
648.390
Molecular Weight
648.8 g/mol
Molecular Formula
C36H56O10
Molecular Formula
C36H56O10
Molecular Formula
C36H56O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.168