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
- 35402
- Core Entity Id
- 42538
- Source Entity Count
- 1
- Preferred Name
- Totaradiol
- Name En
- Pubchem Id
- 9995105
- Smiles Canonical
- CC(C)C1=C(C=CC2=C1CCC3C2(CCC(C3(C)C)O)C)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- NORGIWDZGWMMGU-ABSDTBQOSA-N
- Inchi
- InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1
- Isomeric Smiles
- CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 4.5166
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.8010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Totaradiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Totaradiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
totaradiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Totaradiol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Totaradiol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Isopropylpodocarpa-8,11,13-triene-3beta,13-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
14-Isopropylpodocarpa-8,11,13-triene-3beta,13-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxytotarol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxytotarol
Role
alias
Source
HERB_v2
Preferred
No
Name
3772-56-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3772-56-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962347
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032962347
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL446064
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446064
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001114442
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001114442
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1137
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1137
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Totaradiol(2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol14-Isopropylpodocarpa-8,11,13-triene-3beta,13-diol3-Hydroxytotarol3772-56-3AKOS032962347CHEMBL446064DTXSID001114442HY-N1137
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046592
Npass
NPC147179
Tcmid
21458
Pub Chem
9995105
Tcmbank
TCMBANKIN040715
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O2/c1-12(2)18-13-6-9-16-19(3,4)17(22)10-11-20(16,5)14(13)7-8-15(18)21/h7-8,12,16-17,21-22H,6,9-11H2,1-5H3/t16-,17-,20+/m0/s1
Mol Wt
302.4579999999999
Smiles
CC(C)C1=C(C=CC2=C1CCC3C2(CCC(C3(C)C)O)C)O
Mol Log P
4.516600000000006
In Ch Ikey
NORGIWDZGWMMGU-ABSDTBQOSA-N
Mol2 Path
/TCM_database/2007_3d_all/21474.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.801
Num Hacceptors
2
Isomeric Smiles
CC(C)C1=C(C=CC2=C1CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)O
Canonical Smiles
CC(C)C1=C(C=CC2=C1CCC3C2(CCC(C3(C)C)O)C)O
Herb Alias Names
3772-56-3(2S,4aS,10aR)-1,1,4a-trimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol14-Isopropylpodocarpa-8,11,13-triene-3beta,13-diol(+)-TotaradiolCHEMBL446064DTXSID001114442(+)-Totaradiol3-HydroxytotarolHY-N1137AKOS032962347
Molecular Weight
302.5 g/mol
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
1