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
- 8547
- Core Entity Id
- 12669
- Source Entity Count
- 1
- Preferred Name
- 7-o-methyl-ganoderic acid o
- Name En
- Pubchem Id
- 101783547
- Smiles Canonical
- CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C
- Molecular Formula
- C37H56O9
- Molecular Weight
- 644.8460
- Inchikey
- GXKWNYCHKLAQPO-IKMFBUDCSA-N
- Inchi
- InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+/t21-,26+,27?,28-,29-,30+,31-,35+,36+,37-/m0/s1
- Isomeric Smiles
- C[C@@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2[C@H](C[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)OC)C)C)OC(=O)C)C(C/C=C(\C)/C(=O)O)OC(=O)C
- Cas Id
- 112667-15-9
- Ob Score
- 23.8259
- Mol Logp
- 6.8227
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-O-Methyl-Ganoderic Acid O
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-O-Methyl-Ganoderic Acid O
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-O-Methyl-ganoderic acid O
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-O-Methyl-ganoderic acid O
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-o-methyl-ganoderic acid o
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-o-methyl-ganoderic acid o
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
112667-15-9
Herb
HBIN013407
Tcmsp
MOL011143
Sym Map
SMIT12078
Pub Chem
101783547
Tcmbank
TCMBANKIN022059
Etcm Ingredient
7-O-Methyl-ganoderic acid O
Itcmdb Generated
ITX-INGREDIENT-89745FC95851
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+/t21-,26+,27?,28-,29-,30+,31-,35+,36+,37-/m0/s1
Mol Wt
644.8460000000003
Cas Id
112667-15-9
Smiles
CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C
Mol Log P
6.822700000000008
Version
v1,v2
In Ch Ikey
GXKWNYCHKLAQPO-IKMFBUDCSA-N
Ob Score
23.825937623.82593823.826
Suppress
0
Num Hdonors
1
Drug Likeness
0.125
Num Hacceptors
8
Isomeric Smiles
C[C@@H]([C@H]1C[C@@H]([C@@]2([C@@]1(CCC3=C2[C@H](C[C@@H]4[C@@]3(CC[C@H](C4(C)C)OC(=O)C)C)OC)C)C)OC(=O)C)C(C/C=C(\C)/C(=O)O)OC(=O)C
Molecule Weight
644.93
Canonical Smiles
CC(C1CC(C2(C1(CCC3=C2C(CC4C3(CCC(C4(C)C)OC(=O)C)C)OC)C)C)OC(=O)C)C(CC=C(C)C(=O)O)OC(=O)C
Molecular Weight
644.390
Molecular Weight
644.84
Molecular Formula
C37H56O9
Molecular Formula
C37H56O9
Molecular Formula
C37H56O9
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.059
Quantitative Estimate Of Drug Likeness（Qed）
0.166