Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8784
- Core Entity Id
- 12932
- Source Entity Count
- 1
- Preferred Name
- 8beta,9alpha-dihydroganoderic acid j
- Name En
- Pubchem Id
- 139585040
- Smiles Canonical
- CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O
- Molecular Formula
- C30H44O7
- Molecular Weight
- 516.6750
- Inchikey
- WRTHLDKBEDRUGJ-GSNIORKHSA-N
- Inchi
- InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23-25,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21+,23+,24+,25-,28+,29-,30+/m1/s1
- Isomeric Smiles
- C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
- Cas Id
- 400604-10-6
- Ob Score
- 24.6615
- Mol Logp
- 4.2755
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5400
- Polar Surface Area
- 126.0000
- Molecular Volume
- 370.0000
- Alogp
- 3.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8Beta,9Alpha-Dihydroganoderic Acid J
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8beta,9alpha-Dihydroganoderic acid J
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8beta,9alpha-Dihydroganoderic acid J
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8beta,9alpha-dihydroganoderic acid j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8beta,9alpha-dihydroganoderic acid j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2R,6R)-6-[(5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,6R)-6-[(5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
400604-10-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
400604-10-6
Role
alias
Source
HERB_v2
Preferred
No
Name
8β,9α-dihydroganodericacid j
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:203868
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:203868
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,6R)-6-[(5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid400604-10-68β,9α-dihydroganodericacid jCHEBI:203868
Cross References
Trusted external identifiers retained for this final record.
Cas
400604-10-6
Herb
HBIN013653
Tcmid
5618
Tcmsp
MOL011144
Sym Map
SMIT12079SMIT15072
Pub Chem
139585040
Tcmbank
TCMBANKIN042639
Etcm Ingredient
8beta,9alpha-Dihydroganoderic acid J
Itcmdb Generated
ITX-INGREDIENT-F21ABA0E11FA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
3
In Ch I
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18,21,23-25,35H,8-14H2,1-7H3,(H,36,37)/t15-,16-,18-,21+,23+,24+,25-,28+,29-,30+/m1/s1
Mol Wt
516.6750000000004
Cas Id
400604-10-6
Smiles
CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O
37 Flag
37
C Count
30
Mol Log P
4.275500000000005
N Count
0
O Count
7
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
WRTHLDKBEDRUGJ-GSNIORKHSA-N
Ob Score
24.66152924.6615290524.662
Suppress
0
Mol2 Path
/TCM_database/10.安神药(9-9)/2.养心安神药(6-6)/灵芝/structure/3D/8beta,9alpha-Dihydroganoderic acid J.mol2
Num Hdonors
2
Num H Donors
2
Drug Likeness
0.54
Num Hacceptors
6
Isomeric Smiles
C[C@H](CC(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
Molecule Weight
516.74
Num H Acceptors
7
Canonical Smiles
CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C)O
Herb Alias Names
(2R,6R)-6-[(5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid(2R,6R)-6-((5R,8R,9S,10S,13R,14S,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,8,9,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)-2-methyl-4-oxoheptanoic acidCHEBI:203868400604-10-6
Molecular Weight
516.310
Molecular Volume
370
Molecular Weight
516.67
Molecular Formula
C30H44O7
Molecular Formula
C30H44O7
Molecular Formula
C30H44O7
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
126
Fda Maximum Daily Dose (Fdamdd)
0.596
Quantitative Estimate Of Drug Likeness（Qed）
0.540