Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4156
- Core Entity Id
- 7806
- Source Entity Count
- 1
- Preferred Name
- 3beta-methoxy-9beta,19-cyclolanost-23(e)-en-25,26-diol
- Name En
- Pubchem Id
- 5319421
- Smiles Canonical
- C1(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])\C([H ])=C([H])\[C@@](O[H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]15[H]
- Molecular Formula
- C31H52O3
- Molecular Weight
- 472.7540
- Inchikey
- ACBZJSPQDSYGEW-OAEJQKEQSA-N
- Inchi
- InChI=1S/C31H52O3/c1-21(9-8-14-27(4,33)20-32)22-12-15-29(6)24-11-10-23-26(2,3)25(34-7)13-16-30(23)19-31(24,30)18-17-28(22,29)5/h8,14,21-25,32-33H,9-13,15-20H2,1-7H3/b14-8+/t21?,22?,23?,24?,25?,27-,28?,29?,30+,31-/m0/s1
- Isomeric Smiles
- CC(C/C=C/[C@@](C)(CO)O)C1CCC2(C1(CC[C@]34C2CCC5[C@]3(C4)CCC(C5(C)C)OC)C)C
- Cas Id
- Ob Score
- Mol Logp
- 6.7662
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta-Methoxy-9beta,19-cyclolanost-23(E)-en-25,26-diol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta-Methoxy-9beta,19-cyclolanost-23(E)-en-25,26-diol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3beta-methoxy-9beta,19-cyclolanost-23(e)-en-25,26-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta-methoxy-9beta,19-cyclolanost-23(e)-en-25,26-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
艾叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Argy Wormwood Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
艾叶AI YEArgy Wormwood Leaf
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008276
Npass
NPC203646
Tcmid
1389331533
Sym Map
SMIT16492
Pub Chem
5319421
Tcmbank
TCMBANKIN030367
Etcm Ingredient
3beta-Methoxy-9beta,19-cyclolanost-23(E)-en-25,26-diol
Itcmdb Generated
ITX-INGREDIENT-3DADD06FC373ITX-INGREDIENT-43538E80B600
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H52O3/c1-21(9-8-14-27(4,33)20-32)22-12-15-29(6)24-11-10-23-26(2,3)25(34-7)13-16-30(23)19-31(24,30)18-17-28(22,29)5/h8,14,21-25,32-33H,9-13,15-20H2,1-7H3/b14-8+/t21?,22?,23?,24?,25?,27-,28?,29?,30+,31-/m0/s1
Mol Wt
472.7540000000004
Smiles
C1(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[C@]2([C@](C2([H])[H])(C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])\C([H
])=C([H])\[C@@](O[H])(C([H])([H])[H])C([H])([H])O[H])C([H])([H])C3([H])[H])[C@@]34C([H])([H])[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]15[H]
Mol Log P
6.766200000000009
In Ch Ikey
ACBZJSPQDSYGEW-OAEJQKEQSA-N
Tcm Name
艾叶
Tcm Name2
AI YE
Mol2 Path
/TCM_database/2003_3d_all/5377.mol2
Reference
1288
Num Hdonors
2
Tcm Name En
Argy Wormwood Leaf
Drug Likeness
0.42
Num Hacceptors
3
Isomeric Smiles
CC(C/C=C/[C@@](C)(CO)O)C1CCC2(C1(CC[C@]34C2CCC5[C@]3(C4)CCC(C5(C)C)OC)C)C
Canonical Smiles
CC(CC=CC(C)(CO)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC)C)C
Molecular Weight
472.390
Molecular Formula
C31H52O3
Molecular Formula
C31H52O3
Molecular Formula
C31H52O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.420