ITCMDBv1
IngredientID 5369

(3s,6s,9s,12s)-6-(1h-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

C24H32N6O5

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 20Links: 25
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5369
Core Entity Id
9157
Source Entity Count
1
Preferred Name
(3s,6s,9s,12s)-6-(1h-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Name En
Pubchem Id
10345235
Smiles Canonical
CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
Molecular Formula
C24H32N6O5
Molecular Weight
484.5570
Inchikey
VBQDUSUKSGAFMN-OACKDKIBSA-N
Inchi
InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1
Isomeric Smiles
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
Cas Id
Ob Score
33.2690
Mol Logp
-0.5248
Num H Donors
6
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.3450
Polar Surface Area
161.0000
Molecular Volume
318.0000
Alogp
0.0000

Names

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

Name
(3S,6S,9S,12S)-6-(1H-Indol-3-Ylmethyl)-12-Isopropyl-3,9-Dimethyl-1,4,7,10,13-Pentazacyclopentadecane-2,5,8,11,14-Pentone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,6s,9s,12s)-6-(1h-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3s,6s,9s,12s)-6-(1h-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Role
alias
Source
TCMBank
Preferred
No
Name
164991-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
164991-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760076
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760076
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL386632
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL386632
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-77779
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-77779
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-107245
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-107245
Role
alias
Source
itcmdb_public
Preferred
No
Name
MS-29005
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-29005
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL151686
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL151686
Role
alias
Source
itcmdb_public
Preferred
No
Name
SEGETALIN B
Role
alias
Source
HERB_v2
Preferred
No
Name
SEGETALIN B
Role
alias
Source
itcmdb_public
Preferred
No
Name
segetalins B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
王不留行
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WANG BU LIU XING
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone164991-89-3AKOS040760076CHEMBL386632DA-77779HY-107245MS-29005SCHEMBL151686SEGETALIN Bsegetalins B王不留行WANG BU LIU XING8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009693
Npass
NPC160105
Tcmsp
MOL008908
Sym Map
SMIT10117
Pub Chem
10345235
Tcmbank
TCMBANKIN011364TCMBANKIN013902
Etcm Ingredient
(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-12-isopropyl-3,9-dimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentonesegetalins B
Itcmdb Generated
ITX-INGREDIENT-F8F6D2AC75C6ITX-INGREDIENT-563CFE0061E3ITX-INGREDIENT-A71BF8EF5F95

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
0
In Ch I
InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1
Mol Wt
484.5570000000002
Smiles
C([H])([H])(c1c([H])n([H])c(c([H])c([H])c([H])c2[H])c12)[C@@]3([H])C(=O)N([H])[C@@]([H])(C([H])([H])[H])C(=O)N([H])C([H])([H])C(=O)N([H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@ ]([H])(C([H])([H])[H])C(=O)N3[H]
37 Flag
37
C Count
24
Mol Log P
-0.5247999999999964
N Count
6
O Count
5
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
VBQDUSUKSGAFMN-OACKDKIBSA-N
Ob Score
33.26933.26901933.26901938
Suppress
0
Tcm Name
王不留行
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/王不留行/3D/segetalins B.mol2
Num Hdonors
6
Tcm Name En
WANG BU LIU XING
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
6
Drug Likeness
0.345
Num Hacceptors
5
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Isomeric Smiles
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
Molecule Weight
484.62
Num H Acceptors
5
Canonical Smiles
CC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
Herb Alias Names
SEGETALIN B164991-89-3(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentoneSegetalin-BSCHEMBL151686CHEMBL386632AKOS040760076DA-77779MS-29005HY-107245
Molecular Weight
484.240
Molecular Volume
318
Molecular Weight
484.62
Molecular Formula
C24H32N6O5
Molecular Formula
C24H32N6O5
Molecular Formula
C24H32N6O5
Num Rotatable Bonds
3
Num Rotatable Bonds
3
Molecular Polar Surface Area
161
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.345