ITCMDBv1
IngredientID 3955

Serratriol

C30H50O3

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
3955
Core Entity Id
7583
Source Entity Count
1
Preferred Name
Serratriol
Name En
Pubchem Id
91895439
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])O[H])[C@@]1([H])O[H]
Molecular Formula
C30H50O3
Molecular Weight
458.7270
Inchikey
VYUNCIDAMBNEFU-WUKVYDFWSA-N
Inchi
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,27-,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]([C@]3(C)CO)O)C
Cas Id
Ob Score
Mol Logp
6.1121
Num H Donors
3
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.4150
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
3-beta,21-beta-Dihydroxyserrat-14-en-24-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3beta,21beta-dihydroxyserrat-14-en-24-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,21beta-dihydroxyserrat-14-en-24-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Serratriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Serratriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Serratriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Serratriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
铺地蜈蚣; 千层塔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
PU DI WU GONG; QIAN CENG TA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cernuous CIubmoss; Serrate Clubmoss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,6R,8S,11R,12S,15S,16R,19S,20S,21R)-20-(HYDROXYMETHYL)-1,7,7,11,16,20-HEXAMETHYLPENTACYCLO[13.8.0.0(3),(1)(2).0?,(1)(1).0(1)?,(2)(1)]TRICOS-3-ENE-8,19-DIOL
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6R,8S,11R,12S,15S,16R,19S,20S,21R)-20-(HYDROXYMETHYL)-1,7,7,11,16,20-HEXAMETHYLPENTACYCLO[13.8.0.0(3),(1)(2).0?,(1)(1).0(1)?,(2)(1)]TRICOS-3-ENE-8,19-DIOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-Eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-1H-cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,4S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-Eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-1H-cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[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,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4S)-C(14a)-Homo-27-norgammacer-14-ene-3beta,21alpha,24-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-C(14a)-Homo-27-norgammacer-14-ene-3beta,21alpha,24-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
13956-52-0
Role
alias
Source
HERB_v2
Preferred
No
Name
13956-52-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-, (3S,4S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-, (3S,4S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962314
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962314
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501098267
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501098267
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10331
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-10331
Role
alias
Source
HERB_v2
Preferred
No
Name
Serratriol
Role
alias
Source
HERB_v2
Preferred
No
Name
Serratriol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

3-beta,21-beta-Dihydroxyserrat-14-en-24-ol3beta,21beta-dihydroxyserrat-14-en-24-ol铺地蜈蚣; 千层塔PU DI WU GONG; QIAN CENG TACernuous CIubmoss; Serrate Clubmoss(1S,6R,8S,11R,12S,15S,16R,19S,20S,21R)-20-(HYDROXYMETHYL)-1,7,7,11,16,20-HEXAMETHYLPENTACYCLO[13.8.0.0(3),(1)(2).0?,(1)(1).0(1)?,(2)(1)]TRICOS-3-ENE-8,19-DIOL(3S,4S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-Eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-1H-cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol(4S)-C(14a)-Homo-27-norgammacer-14-ene-3beta,21alpha,24-triol13956-52-01H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-, (3S,4S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-AKOS032962314DTXSID501098267FS-10331

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN008060HBIN043794
Npass
NPC32731
Tcmid
197596119
Pub Chem
91895439
Tcmbank
TCMBANKIN057231
Etcm Ingredient
3-beta,21-beta-Dihydroxyserrat-14-en-24-olSerratriol
Itcmdb Generated
ITX-INGREDIENT-0231F60403BEITX-INGREDIENT-2D7D1F8795CEITX-INGREDIENT-761127F6C21A

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H50O3/c1-26(2)21-9-7-19-17-27(3)14-11-23-29(5,16-13-25(33)30(23,6)18-31)22(27)10-8-20(19)28(21,4)15-12-24(26)32/h7,20-25,31-33H,8-18H2,1-6H3/t20-,21-,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1
Mol Wt
458.7270000000003
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])O[H])[C@@]1([H])O[H]
Mol Log P
6.112100000000009
In Ch Ikey
VYUNCIDAMBNEFU-WUKVYDFWSA-N
Tcm Name
铺地蜈蚣; 千层塔
Tcm Name2
PU DI WU GONG; QIAN CENG TA
Mol2 Path
/TCM_database/2003_3d_all/7675.mol2
Reference
6
Num Hdonors
3
Tcm Name En
Cernuous CIubmoss; Serrate Clubmoss
Drug Likeness
0.415
Num Hacceptors
3
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]([C@]3(C)CO)O)C
Canonical Smiles
CC1(C(CCC2(C1CC=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)C
Herb Alias Names
Serratriol13956-52-01H-Cyclohepta[1,2-a:5,4-a']dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-, (3S,4S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-DTXSID501098267(4S)-C(14a)-Homo-27-norgammacer-14-ene-3beta,21alpha,24-triolAKOS032962314FS-10331(1S,6R,8S,11R,12S,15S,16R,19S,20S,21R)-20-(HYDROXYMETHYL)-1,7,7,11,16,20-HEXAMETHYLPENTACYCLO[13.8.0.0(3),(1)(2).0?,(1)(1).0(1)?,(2)(1)]TRICOS-3-ENE-8,19-DIOL(3S,4S,4aR,6aS,9aR,11S,13aR,13bS,15aS,15bR)-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-Eicosahydro-4-(hydroxymethyl)-4,6a,10,10,13a,15b-hexamethyl-1H-cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Molecular Weight
458.380
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Molecular Formula
C30H50O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.9620.976
Quantitative Estimate Of Drug Likeness（Qed）
0.415