Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28356
- Core Entity Id
- 34704
- Source Entity Count
- 1
- Preferred Name
- Olean-18-en-3-one
- Name En
- Pubchem Id
- 15559506
- Smiles Canonical
- CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)C
- Molecular Formula
- C30H48O
- Molecular Weight
- 424.7130
- Inchikey
- NQIUPAJMEMKVPU-IMQJRXMUSA-N
- Inchi
- InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-23H,9-18H2,1-8H3/t20-,22-,23+,27+,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@@]12CC[C@@]3([C@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.3771
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3570
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Olean-18-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Olean-18-en-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Olean-18-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Olean-18-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
猪鬃草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHU ZONG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Southern Maidenhair
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4Ar,6aR,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4Ar,6aR,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
猪鬃草ZHU ZONG CAOSouthern Maidenhair(4Ar,6aR,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037920
Tcmid
16033
Pub Chem
15559506
Tcmbank
TCMBANKIN043962
Etcm Ingredient
Olean-18-en-3-one
Itcmdb Generated
ITX-INGREDIENT-097981BEBE97
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h19-20,22-23H,9-18H2,1-8H3/t20-,22-,23+,27+,28-,29+,30+/m0/s1
Mol Wt
424.7130000000002
Mol Log P
8.377100000000006
In Ch Ikey
NQIUPAJMEMKVPU-IMQJRXMUSA-N
Tcm Name
猪鬃草
Tcm Name2
ZHU ZONG CAO
Mol2 Path
/TCM_database/2007_3d_all/16043.mol2
Reference
4230
Num Hdonors
0
Tcm Name En
Southern Maidenhair
Drug Likeness
0.357
Num Hacceptors
1
Isomeric Smiles
C[C@@]12CC[C@@]3([C@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
Canonical Smiles
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C)C
Herb Alias Names
(4Ar,6aR,6aR,6bR,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-3-one
Molecular Weight
424.370
Molecular Weight
424.7 g/mol
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.681
Quantitative Estimate Of Drug Likeness（Qed）
0.357