Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33140
- Core Entity Id
- 40029
- Source Entity Count
- 1
- Preferred Name
- Serratenediol-3-acetate
- Name En
- Pubchem Id
- 5321266
- Smiles Canonical
- C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]2([H])C(C3([H])[H])=C([H])C([H])([H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C4(C([H])([H ])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
- Molecular Formula
- C32H52O3
- Molecular Weight
- 484.7650
- Inchikey
- JTMRPEBSVBAWGS-IVSALSOUSA-N
- Inchi
- InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24?,25?,26+,27-,30-,31?,32-/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC[C@@]2(C3CC[C@H]4C(=CC[C@@H]5C4(CC[C@H](C5(C)C)O)C)C[C@@]3(CCC2C1(C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.7105
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Serratenediol-3-acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Serratenediol-3-acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Serratenediol-3-acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Serratenediol-3-acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
千层塔; 马尾杉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN CENG TA; MA WEI SHAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Serrate Clubmoss ; Slender Phlegmariurus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
千层塔; 马尾杉QIAN CENG TA; MA WEI SHANSerrate Clubmoss ; Slender Phlegmariurus
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043790
Npass
NPC89525
Tcmid
19755
Pub Chem
5321266
Tcmbank
TCMBANKIN057229
Etcm Ingredient
Serratenediol-3-acetate
Itcmdb Generated
ITX-INGREDIENT-0AEF52AAAF72ITX-INGREDIENT-B92C04777EB7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24?,25?,26+,27-,30-,31?,32-/m0/s1
Mol Wt
484.7650000000004
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])([H])[C@@]2([H])C(C3([H])[H])=C([H])C([H])([H])[C@]4([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C4(C([H])([H
])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]
Mol Log P
7.71050000000001
In Ch Ikey
JTMRPEBSVBAWGS-IVSALSOUSA-N
Tcm Name
千层塔; 马尾杉
Tcm Name2
QIAN CENG TA; MA WEI SHAN
Mol2 Path
/TCM_database/2003_3d_all/7670.mol2
Reference
6
Num Hdonors
1
Tcm Name En
Serrate Clubmoss ; Slender Phlegmariurus
Drug Likeness
0.306
Num Hacceptors
3
Isomeric Smiles
CC(=O)O[C@H]1CC[C@@]2(C3CC[C@H]4C(=CC[C@@H]5C4(CC[C@H](C5(C)C)O)C)C[C@@]3(CCC2C1(C)C)C)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4C(=CCC5C4(CCC(C5(C)C)O)C)CC3(CCC2C1(C)C)C)C
Molecular Weight
484.390
Molecular Formula
C32H52O3
Molecular Formula
C32H52O3
Molecular Formula
C32H52O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.306