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
- 32763
- Core Entity Id
- 39609
- Source Entity Count
- 1
- Preferred Name
- Schisandronol
- Name En
- Pubchem Id
- 102115560
- Smiles Canonical
- CC(C)C1CCC(=C)C2C1C=C(C(=O)C2)CO
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- GFIMKBMHXOTRJW-MGPQQGTHSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,9,12-14,16H,3-5,7-8H2,1-2H3/t12-,13-,14-/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C(=O)C2)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.7325
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schisandronol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Schisandronol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
schisandronol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS)-4abeta,5,6,7,8,8aalpha-Hexahydro-3-hydroxymethyl-5beta-isopropyl-8-methylenenaphthalen-2(1H)-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS)-4abeta,5,6,7,8,8aalpha-Hexahydro-3-hydroxymethyl-5beta-isopropyl-8-methylenenaphthalen-2(1H)-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,5R,8aS)-3-(Hydroxymethyl)-5-isopropyl-8-methylene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,5R,8aS)-3-(Hydroxymethyl)-5-isopropyl-8-methylene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2(1H)-NAPHTHALENONE, 4A,5,6,7,8,8A-HEXAHYDRO-3-(HYDROXYMETHYL)-8-METHYLENE-5-(1-METHYLETHYL)-, (4AS-(4A.ALPHA.,5.ALPHA.,8A.BETA.))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-3-(hydroxymethyl)-8-methylene-5-(1-methylethyl)-, (4as-(4aalpha,5alpha,8abeta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
61206-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
61206-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Schizandronol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schizandronol
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V4R87GL9AP
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V4R87GL9AP
Role
alias
Source
itcmdb_public
Preferred
No
Name
V4R87GL9AP
Role
alias
Source
HERB_v2
Preferred
No
Name
V4R87GL9AP
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS)-4abeta,5,6,7,8,8aalpha-Hexahydro-3-hydroxymethyl-5beta-isopropyl-8-methylenenaphthalen-2(1H)-one(4aS,5R,8aS)-3-(Hydroxymethyl)-5-isopropyl-8-methylene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one2(1H)-NAPHTHALENONE, 4A,5,6,7,8,8A-HEXAHYDRO-3-(HYDROXYMETHYL)-8-METHYLENE-5-(1-METHYLETHYL)-, (4AS-(4A.ALPHA.,5.ALPHA.,8A.BETA.))-2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-3-(hydroxymethyl)-8-methylene-5-(1-methylethyl)-, (4as-(4aalpha,5alpha,8abeta))-61206-02-8SchizandronolUNII-V4R87GL9APV4R87GL9AP
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043333
Npass
NPC43099
Tcmid
19461
Pub Chem
102115560
Tcmbank
TCMBANKIN047922
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H22O2/c1-9(2)12-5-4-10(3)13-7-15(17)11(8-16)6-14(12)13/h6,9,12-14,16H,3-5,7-8H2,1-2H3/t12-,13-,14-/m1/s1
Mol Wt
234.339
Smiles
CC(C)C1CCC(=C)C2C1C=C(C(=O)C2)CO
Mol Log P
2.732500000000001
In Ch Ikey
GFIMKBMHXOTRJW-MGPQQGTHSA-N
Mol2 Path
/TCM_database/2007_3d_all/19476.mol2
Reference
1521
Num Hdonors
1
Drug Likeness
0.746
Num Hacceptors
2
Isomeric Smiles
CC(C)[C@H]1CCC(=C)[C@@H]2[C@@H]1C=C(C(=O)C2)CO
Canonical Smiles
CC(C)C1CCC(=C)C2C1C=C(C(=O)C2)CO
Herb Alias Names
SchizandronolV4R87GL9APUNII-V4R87GL9AP61206-02-8(4aS,5R,8aS)-3-(Hydroxymethyl)-5-isopropyl-8-methylene-1,4a,5,6,7,8a-hexahydronaphthalen-2-one(4aS)-4abeta,5,6,7,8,8aalpha-Hexahydro-3-hydroxymethyl-5beta-isopropyl-8-methylenenaphthalen-2(1H)-one2(1H)-Naphthalenone, 4a,5,6,7,8,8a-hexahydro-3-(hydroxymethyl)-8-methylene-5-(1-methylethyl)-, (4as-(4aalpha,5alpha,8abeta))-(4AS)-4A.BETA.,5,6,7,8,8A.ALPHA.-HEXAHYDRO-3-HYDROXYMETHYL-5.BETA.-ISOPROPYL-8-METHYLENENAPHTHALEN-2(1H)-ONE2(1H)-NAPHTHALENONE, 4A,5,6,7,8,8A-HEXAHYDRO-3-(HYDROXYMETHYL)-8-METHYLENE-5-(1-METHYLETHYL)-, (4AS-(4A.ALPHA.,5.ALPHA.,8A.BETA.))-
Molecular Weight
234.33 g/mol
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
2