ITCMDBv1
IngredientID 69

Serratenediol

C30H50O2

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Herb: 7Ingredient: 1Links: 7
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
69
Core Entity Id
726
Source Entity Count
1
Preferred Name
Serratenediol
Name En
Pubchem Id
12309682
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])O[H]
Molecular Formula
C30H50O2
Molecular Weight
442.7280
Inchikey
FMUNNDDBCLRMSL-DRRPMNBXSA-N
Inchi
InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C
Cas Id
Ob Score
Mol Logp
7.1397
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
0
Drug Likeness
0.3910
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
21-Episerratenediol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
21-Episerratenediol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
21-episerratenediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21-episerratenediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Serrat-14-ene-3beta,21alpha-diol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Serrat-14-ene-3beta,21alpha-diol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Serratenediol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Serratenediol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Serratenediol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Serratenediol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
千层塔(蛇足石杉); 千层塔; 铺地蜈蚣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
千层塔;铺地蜈蚣;过江龙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN CENG TA; PU DI WU GONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
QIAN CENG TA;PU DI WU GONG;GUO JIANG LONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Serrate Clubmoss ;Cernuous Ciubmoss;Complanate Clubmoss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Serrate Clubmoss; Cernuous Clubmoss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6R,8S,11R,12S,15S,16R,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6R,8S,11R,12S,15S,16R,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1449-06-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1449-06-5
Role
alias
Source
HERB_v2
Preferred
No
Name
21-epi-Serratenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-epi-Serratenediol
Role
alias
Source
HERB_v2
Preferred
No
Name
2239-24-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2239-24-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761026
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761026
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452770
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL452770
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510572
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510572
Role
alias
Source
HERB_v2
Preferred
No
Name
Cathaya D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cathaya D
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10945039
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10945039
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10371
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10371
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1294
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1294
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5486287
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5486287
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5487576
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5487576
Role
alias
Source
HERB_v2
Preferred
No
Name
Serrat-14-en-3beta,21beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serrat-14-en-3beta,21beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Serrat-14-ene-3,21-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serrat-14-ene-3,21-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Serrat-14-ene-3beta,21alpha-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Serrat-14-ene-3beta,21alpha-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serrat-14-ene-3beta,21beta-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serrat-14-ene-3beta,21beta-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Serratenediol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Serratenediol
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

21-EpiserratenediolSerrat-14-ene-3beta,21alpha-diol千层塔(蛇足石杉); 千层塔; 铺地蜈蚣千层塔;铺地蜈蚣;过江龙QIAN CENG TA; PU DI WU GONGQIAN CENG TA;PU DI WU GONG;GUO JIANG LONGSerrate Clubmoss ;Cernuous Ciubmoss;Complanate ClubmossSerrate Clubmoss; Cernuous Clubmoss(3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol(3S,6R,8S,11R,12S,15S,16R,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol1449-06-521-epi-Serratenediol2239-24-9AKOS040761026CHEMBL452770CHEMBL510572Cathaya DDTXSID10945039FS-10371HY-N1294SCHEMBL5486287SCHEMBL5487576Serrat-14-en-3beta,21beta-diolSerrat-14-ene-3,21-diolSerrat-14-ene-3beta,21beta-diol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003566HBIN043783HBIN043788
Npass
NPC30936
Tcmid
19753407297016
Pub Chem
12309682138113880164947634946
Tcmbank
TCMBANKIN051510TCMBANKIN053240TCMBANKIN059548
Etcm Ingredient
21-EpiserratenediolSerratenediol
Itcmdb Generated
ITX-INGREDIENT-821EBE54543FITX-INGREDIENT-8F618702659FITX-INGREDIENT-96BF96B5A071ITX-INGREDIENT-E129A9121C3E

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24+,25-,28-,29+,30-/m0/s1InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,25-,28-,29+,30-/m0/s1
Mol Wt
442.7280000000003
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])O[H]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])O[H]CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1O)C)C)O)(C)C)C)C
Mol Log P
7.13970000000001
In Ch Ikey
FMUNNDDBCLRMSL-DRRPMNBXSA-NFMUNNDDBCLRMSL-PIGMOXAFSA-N
Tcm Name
千层塔(蛇足石杉); 千层塔; 铺地蜈蚣千层塔;铺地蜈蚣;过江龙
Tcm Name2
QIAN CENG TA; PU DI WU GONGQIAN CENG TA;PU DI WU GONG;GUO JIANG LONG
Mol2 Path
/TCM_database/2003_3d_all/2786.mol2/TCM_database/2003_3d_all/7669.mol2
Reference
66, 109, 4633
Num Hdonors
2
Tcm Name En
Serrate Clubmoss ;Cernuous Ciubmoss;Complanate ClubmossSerrate Clubmoss; Cernuous Clubmoss
Drug Likeness
0.391
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)CC[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C
Canonical Smiles
CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1O)C)C)O)(C)C)C)C
Herb Alias Names
1449-06-5(3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol21-epi-SerratenediolSerrat-14-en-3beta,21beta-diolSerrat-14-ene-3beta,21beta-diolCHEMBL452770SCHEMBL5486287AKOS040761026FS-10371
Molecular Weight
442.380
Molecular Weight
442.7 g/mol
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Molecular Formula
C30H50O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.9220.994
Quantitative Estimate Of Drug Likeness（Qed）
0.391