Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9494
- Core Entity Id
- 13721
- Source Entity Count
- 1
- Preferred Name
- Acetylsventenic acid
- Name En
- Pubchem Id
- 102004542
- Smiles Canonical
- CC(=O)OC1CC2C(CCCC2(C)C(=O)O)(C3C14CC(CC3)C(=C)C4)C
- Molecular Formula
- C22H32O4
- Molecular Weight
- 360.4940
- Inchikey
- OTGKWSJHAGHYIW-RNXAVOFCSA-N
- Inchi
- InChI=1S/C22H32O4/c1-13-11-22-12-15(13)6-7-16(22)20(3)8-5-9-21(4,19(24)25)17(20)10-18(22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20+,21+,22+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@H]2[C@@](CCC[C@]2(C)C(=O)O)([C@H]3[C@]14C[C@@H](CC3)C(=C)C4)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5817
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetylsventenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetylsventenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acetylsventenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
126737-42-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
126737-42-6
Role
alias
Source
HERB_v2
Preferred
No
Name
acetylsventenicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
126737-42-6acetylsventenicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014501
Npass
NPC183073
Tcmid
3239739124
Pub Chem
102004542
Tcmbank
TCMBANKIN026422
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H32O4/c1-13-11-22-12-15(13)6-7-16(22)20(3)8-5-9-21(4,19(24)25)17(20)10-18(22)26-14(2)23/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20+,21+,22+/m1/s1
Mol Wt
360.4940000000002
Smiles
CC(=O)OC1CC2C(CCCC2(C)C(=O)O)(C3C14CC(CC3)C(=C)C4)C
Mol Log P
4.581700000000004
In Ch Ikey
OTGKWSJHAGHYIW-RNXAVOFCSA-N
Num Hdonors
1
Drug Likeness
0.578
Num Hacceptors
3
Isomeric Smiles
CC(=O)O[C@H]1C[C@H]2[C@@](CCC[C@]2(C)C(=O)O)([C@H]3[C@]14C[C@@H](CC3)C(=C)C4)C
Canonical Smiles
CC(=O)OC1CC2C(CCCC2(C)C(=O)O)(C3C14CC(CC3)C(=C)C4)C
Herb Alias Names
126737-42-6
Molecular Formula
C22H32O4
Molecular Formula
C22H32O4
Num Rotatable Bonds
2