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
- 22805
- Core Entity Id
- 28533
- Source Entity Count
- 1
- Preferred Name
- Isoobtusilactone b
- Name En
- Pubchem Id
- 101286261
- Smiles Canonical
- CCCCCCCCC=CCCCCCC=C1C(C(=C)OC1=O)O
- Molecular Formula
- C21H34O3
- Molecular Weight
- 334.5000
- Inchikey
- RWMHGSZPUZTJHR-CDZXRVQOSA-N
- Inchi
- InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,17,20,22H,2-9,12-16H2,1H3/b11-10+,19-17-/t20-/m1/s1
- Isomeric Smiles
- CCCCCCCC/C=C/CCCCC/C=C\1/[C@@H](C(=C)OC1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.6015
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.2060
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoobtusilactone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isoobtusilactone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoobtusilactone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoobtusilactone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
三钻风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN ZUAN FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Spicebush
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3Z,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3Z,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
三钻风SAN ZUAN FENGJapanese Spicebush(3Z,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030991HBIN037675
Npass
NPC197688
Tcmid
1156515895
Pub Chem
101286261
Tcmbank
TCMBANKIN010819TCMBANKIN060956
Etcm Ingredient
Isoobtusilactone B
Itcmdb Generated
ITX-INGREDIENT-2E151522C704ITX-INGREDIENT-59B8F4B5B580
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20(22)18(2)24-21(19)23/h10-11,17,20,22H,2-9,12-16H2,1H3/b11-10+,19-17-/t20-/m1/s1
Mol Wt
334.5000000000001
Smiles
CCCCCCCCC=CCCCCCC=C1C(C(=C)OC1=O)O
Mol Log P
5.601500000000007
In Ch Ikey
RWMHGSZPUZTJHR-CDZXRVQOSA-N
Tcm Name
三钻风
Tcm Name2
SAN ZUAN FENG
Mol2 Path
/TCM_database/2007_3d_all/11568.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Japanese Spicebush
Drug Likeness
0.206
Num Hacceptors
3
Isomeric Smiles
CCCCCCCC/C=C/CCCCC/C=C\1/[C@@H](C(=C)OC1=O)O
Canonical Smiles
CCCCCCCCC=CCCCCCC=C1C(C(=C)OC1=O)O
Herb Alias Names
(3Z,4S)-3-[(E)-hexadec-7-enylidene]-4-hydroxy-5-methylideneoxolan-2-one
Molecular Weight
334.250
Molecular Weight
334.5 g/mol
Molecular Formula
C21H34O3
Molecular Formula
C21H34O3
Molecular Formula
C21H34O3
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.206