Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38158
- Core Entity Id
- 62298
- Source Entity Count
- 1
- Preferred Name
- 12-oxoarundoin
- Name En
- Pubchem Id
- 101280159
- Smiles Canonical
- CC(C)C1CCC2C1(CCC3(C2(C(=O)C=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C
- Molecular Formula
- C31H50O2
- Molecular Weight
- 454.7390
- Inchikey
- BMSSSZNCSVGIIS-ABOCCZAISA-N
- Inchi
- InChI=1S/C31H50O2/c1-19(2)20-10-13-24-29(20,6)16-17-30(7)21-11-12-23-27(3,4)26(33-9)14-15-28(23,5)22(21)18-25(32)31(24,30)8/h18-21,23-24,26H,10-17H2,1-9H3/t20-,21+,23+,24-,26+,28-,29-,30-,31-/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(C(=O)C=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C
- Cas Id
- 4555-59-3
- Ob Score
- 16.4280
- Mol Logp
- 7.8579
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4240
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-Oxoarundoin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12-Oxoarundoin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-Oxoarundoin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-oxoarundoin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-oxoarundoin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-13-one
Role
alias
Source
TCMBank
Preferred
No
Name
12-oxoarundoin
Role
alias
Source
TCMBank
Preferred
No
Name
4555-59-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4555-59-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSZBP
Role
alias
Source
TCMBank
Preferred
No
Name
D:C-Friedo-Ba(2):Aa(2)-neogammacer-9(11)-en-12-one, 3I(2)-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
D:C-Friedo-Ba(2):Aa(2)-neogammacer-9(11)-en-12-one, 3I(2)-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201196773
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201196773
Role
alias
Source
itcmdb_public
Preferred
No
Name
茅草叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO CAO YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lalang Grass Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5aR,9S,11aS,13bR)-9-methoxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,13b-dodecahydro-1H-cyclopenta[a]chrysen-13-one4555-59-3AC1NSZBPD:C-Friedo-Ba(2):Aa(2)-neogammacer-9(11)-en-12-one, 3I(2)-methoxy-DTXSID201196773茅草叶MAO CAO YELalang Grass Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
4555-59-3
Herb
HBIN000959
Tcmid
16283
Tcmsp
MOL009360
Sym Map
SMIT10503SMIT17027
Pub Chem
101280159
Tcmbank
TCMBANKIN006262TCMBANKIN056843
Etcm Ingredient
12-Oxoarundoin
Itcmdb Generated
ITX-INGREDIENT-C07C055FFDC7ITX-INGREDIENT-D1D2DBE5EDA9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H50O2/c1-19(2)20-10-13-24-29(20,6)16-17-30(7)21-11-12-23-27(3,4)26(33-9)14-15-28(23,5)22(21)18-25(32)31(24,30)8/h18-21,23-24,26H,10-17H2,1-9H3/t20-,21+,23+,24-,26+,28-,29-,30-,31-/m1/s1
Mol Wt
454.7390000000003
Cas Id
4555-59-3
Smiles
CC(C)C1CCC2C1(CCC3(C2(C(=O)C=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C
Mol Log P
7.85790000000001
Version
v1,v2
In Ch Ikey
BMSSSZNCSVGIIS-ABOCCZAISA-N
Ob Score
16.42816.428200716.428201
Suppress
1
Tcm Name
茅草叶
Tcm Name2
MAO CAO YE
Mol2 Path
/TCM_database/2003_3d_all/6522.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Lalang Grass Leaf
Drug Likeness
0.424
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(C(=O)C=C4[C@@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC)C)C)C)C
Molecule Weight
454.81
Canonical Smiles
CC(C)C1CCC2C1(CCC3(C2(C(=O)C=C4C3CCC5C4(CCC(C5(C)C)OC)C)C)C)C
Herb Alias Names
4555-59-3DTXSID201196773D:C-Friedo-Ba(2):Aa(2)-neogammacer-9(11)-en-12-one, 3I(2)-methoxy-
Molecular Weight
454.380
Molecular Weight
454.73
Molecular Formula
C31H50O2
Molecular Formula
C31H50O2
Molecular Formula
C31H50O2
Num Rotatable Bonds
2
Link Ingredient Id
10503.0
Fda Maximum Daily Dose (Fdamdd)
0.499
Quantitative Estimate Of Drug Likeness（Qed）
0.395