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
- 25642
- Core Entity Id
- 31696
- Source Entity Count
- 1
- Preferred Name
- Maragenin ii
- Name En
- Pubchem Id
- 21596153
- Smiles Canonical
- CC1(CCC2=C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C)C
- Molecular Formula
- C29H44O2
- Molecular Weight
- 424.6690
- Inchikey
- YBMSCCGVVSSARE-WAJDCHDJSA-N
- Inchi
- InChI=1S/C29H44O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,22-24,31H,9-17H2,1-7H3/t22-,23+,24-,27-,28+,29+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)C5=C4CC(CC5)(C)C)C)C)(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 7.0220
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Maragenin II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Maragenin Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Maragenin ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Maragenin ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
maragenin ii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,6,6a,7,8,8a,10,11,12,13-dodecahydropicen-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXUZ
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,6,6a,7,8,8a,10,11,12,13-dodecahydropicen-5-oneAC1NSXUZ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034470
Tcmid
13539
Sym Map
SMIT16433
Pub Chem
21596153
Tcmbank
TCMBANKIN011776
Etcm Ingredient
Maragenin II
Itcmdb Generated
ITX-INGREDIENT-1E66ADC7ED00
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H44O2/c1-25(2)13-10-18-19(16-25)20-8-9-23-27(5)14-12-24(31)26(3,4)22(27)11-15-28(23,6)29(20,7)17-21(18)30/h8,22-24,31H,9-17H2,1-7H3/t22-,23+,24-,27-,28+,29+/m0/s1
Mol Wt
424.6690000000003
Smiles
CC1(CCC2=C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C)C
Mol Log P
7.022000000000009
Version
v1,v2
In Ch Ikey
YBMSCCGVVSSARE-WAJDCHDJSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.453
Num Hacceptors
2
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)C5=C4CC(CC5)(C)C)C)C)(C)C)O
Canonical Smiles
CC1(CCC2=C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2=O)C)C)(C)C)O)C)C
Molecular Weight
424.330
Molecular Weight
424.7 g/mol
Molecular Formula
C29H44O2
Molecular Formula
C29H44O2
Molecular Formula
C29H44O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.830
Quantitative Estimate Of Drug Likeness（Qed）
0.438