Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4102
- Core Entity Id
- 7746
- Source Entity Count
- 1
- Preferred Name
- 3beta-hydoxylanosta-7,9(11),24-trien-21-oic acid
- Name En
- Pubchem Id
- 5318115
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])C2([H])[H ])[C@@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- QFPLAAZRZNKRRY-ABHXBWTMSA-N
- Inchi
- InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24-25,31H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20?,21?,24?,25-,28+,29+,30?/m0/s1
- Isomeric Smiles
- CC(=CCCC(C1CCC2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 7.3198
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3Beta-Hydoxylanosta-7,9(11),24-Trien-21-Oic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3beta-Hydoxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-Hydoxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-hydoxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3beta-hydoxylanosta-7,9(11),24-trien-21-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
茯苓
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FU LING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Bread
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茯苓FU LINGIndian Bread
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008215
Npass
NPC89002
Tcmid
31127
Sym Map
SMIT21320
Pub Chem
5318115
Tcmbank
TCMBANKIN027524
Etcm Ingredient
3beta-Hydoxylanosta-7,9(11),24-trien-21-oic acid
Itcmdb Generated
ITX-INGREDIENT-13972CEB0F3BITX-INGREDIENT-7B6BFF588E2EITX-INGREDIENT-A13F844D3FEB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,11,14,20-21,24-25,31H,8,10,12-13,15-18H2,1-7H3,(H,32,33)/t20?,21?,24?,25-,28+,29+,30?/m0/s1
Mol Wt
454.6950000000003
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C(=O)O[H])C([H])([H])C2([H])[H
])[C@@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])O[H]
Mol Log P
7.319800000000009
Version
v2
In Ch Ikey
QFPLAAZRZNKRRY-ABHXBWTMSA-N
Suppress
0
Tcm Name
茯苓
Tcm Name2
FU LING
Mol2 Path
/TCM_database/2003_3d_all/3939.mol2
Reference
2,6
Num Hdonors
2
Tcm Name En
Indian Bread
Drug Likeness
0.428
Num Hacceptors
2
Isomeric Smiles
CC(=CCCC(C1CCC2([C@@]1(CC=C3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O)C
Canonical Smiles
CC(=CCCC(C1CCC2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)O)C
Molecular Weight
454.340
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.932
Quantitative Estimate Of Drug Likeness（Qed）
0.428